[(2R)-3-hydroxy-2-phenylpropyl] carbamate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for [(2R)-3-hydroxy-2-phenylpropyl] carbamate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the [(2R)-3-hydroxy-2-phenylpropyl] carbamate?

The molecule [(2R)-3-hydroxy-2-phenylpropyl] carbamate presents a molecular formula of C10H13NO3 and its IUPAC name is [(2R)-3-hydroxy-2-phenylpropyl] carbamate.

Carbamate molecules are found in a variety of pesticides and other chemicals. They are made up of carbon, nitrogen, and oxygen atoms. The most common carbamate is methylcarbamate, which is used in insecticides..

Carbamate molecules are made by combining an amine (a nitrogen-containing compound) with an acid. The resulting molecule is then broken down into its component parts by the body..

Methylcarbamate is the most common carbamate. It is used in insecticides to kill or repel insects. It works by disrupting the nervous system of the insect..

Carbamate molecules are also found in some medications. For example, the medication carbamazepine is used to treat seizures..

Some carbamate molecules are considered to be environmental pollutants. For example, the carbamate known as carbaryl belongs in some pesticides. When these pesticides are used, the carbaryl can end up in the environment and contaminate water supplies..

Carbamate molecules can be dangerous to human health. For example, methylcarbamate is considered a carcinogen. This means that it can increase the risk of cancer..

Carbamate molecules are found in a variety of products, including pesticides, insecticides, and medications. They can be dangerous to human health and the environment..

3D structure

Cartesian coordinates

Geometry of [(2R)-3-hydroxy-2-phenylpropyl] carbamate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

[(2R)-3-hydroxy-2-phenylpropyl] carbamate JQVQIZWJBLGVRW-SECBINFHSA-N chemical compound 2D structure molecule svg
[(2R)-3-hydroxy-2-phenylpropyl] carbamate

 

Molecule descriptors

 
IUPAC name[(2R)-3-hydroxy-2-phenylpropyl] carbamate
InChI codeInChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)/t9-/m1/s1
InChI KeyJQVQIZWJBLGVRW-SECBINFHSA-N
SMILESN=C(O)OC[C@@H](CO)c1ccccc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • [(2R)-3-hydroxy-2-phenylpropyl] carbamate

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC6556

Physico-Chemical properties

IUPAC name[(2R)-3-hydroxy-2-phenylpropyl] carbamate
Molecular formulaC10H13NO3
Molecular weight195.215
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity53.24
LogP1.4
Topological polar surface area73.5

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.