[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid

C20H23ClN2O3 — CID 121411430

IUPAC[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
SMILESCOc1ccc(N(C[C@@H]2CCCN2C)C(=O)O)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C20H23ClN2O3/c1-22-10-4-7-16(22)13-23(20(24)25)19-9-8-17(26-2)12-18(19)14-5-3-6-15(21)11-14/h3,5-6,8-9,11-12,16H,4,7,10,13H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyXEFNKZROYPZATN-INIZCTEOSA-N
MW374.87 g/mol
LogP4.59
Rot. Bonds5

About [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid

[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 121411430) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
PubChem CID121411430
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
SMILESCOc1ccc(N(C[C@@H]2CCCN2C)C(=O)O)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C20H23ClN2O3/c1-22-10-4-7-16(22)13-23(20(24)25)19-9-8-17(26-2)12-18(19)14-5-3-6-15(21)11-14/h3,5-6,8-9,11-12,16H,4,7,10,13H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyXEFNKZROYPZATN-INIZCTEOSA-N
XLogP4.59
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411190
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411471
[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237
[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411435
[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411498
[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[(2S)-1-methylpyrrolidin-2-yl] N-(4-methoxy-2-phenylphenyl)-N-methylcarbamate
CID 140725171
[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411233
[2-(3-aminophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411267
3-methoxy-N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]benzamide
CID 29055686
3-methoxy-N-methyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]benzamide
CID 29055690
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The IUPAC name of [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid (CID 121411430) is [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The canonical SMILES for [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid is COc1ccc(N(C[C@@H]2CCCN2C)C(=O)O)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The InChIKey is XEFNKZROYPZATN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-22-10-4-7-16(22)13-23(20(24)25)19-9-8-17(26-2)12-18(19)14-5-3-6-15(21)11-14/h3,5-6,8-9,11-12,16H,4,7,10,13H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 374.87 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 121411430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).