N-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for N-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is N-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester?

The molecule N-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester presents a molecular formula of C22H36N4O2 and its IUPAC name is [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate.

3D structure

Cartesian coordinates

Geometry of N-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


N-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester ISTPNCSUOFBTJM-OTWHNJEPSA-N chemical compound 2D structure molecule svg
N-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester


Molecule descriptors

IUPAC nameN-isopropylcarbamic acid [(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-2-yl]methyl ester
InChI codeInChI=1S/C22H36N4O2/c1-15(2)23-22(27)28-14-18-11-17-9-10-26(18)13-19(17)21-12-20(24-25(21)3)16-7-5-4-6-8-16/h12,15-19H,4-11,13-14H2,1-3H3,(H,23,27)/t17-,18+,19-/m0/s1

Physico-Chemical properties

IUPAC name[(2R,4S,5R)-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
Molecular formulaC22H36N4O2
Molecular weight388.5
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
Topological polar surface area59.4

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.