4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C18H22ClNO3 — CID 120674060

IUPAC4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCC2c2ccccc2Cl)CC1
InChIInChI=1S/C18H22ClNO3/c19-15-5-2-1-4-14(15)16-6-3-11-20(16)17(21)12-7-9-13(10-8-12)18(22)23/h1-2,4-5,12-13,16H,3,6-11H2,(H,22,23)
InChIKeyHANMOUHZBCITOV-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.89
Rot. Bonds3

About 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 120674060) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID120674060
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCC2c2ccccc2Cl)CC1
InChIInChI=1S/C18H22ClNO3/c19-15-5-2-1-4-14(15)16-6-3-11-20(16)17(21)12-7-9-13(10-8-12)18(22)23/h1-2,4-5,12-13,16H,3,6-11H2,(H,22,23)
InChIKeyHANMOUHZBCITOV-UHFFFAOYSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azetidin-3-yl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 124515538
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
4-[2-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674061
3-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 136578562
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 61164921
4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497807
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
(2S)-2-(2-chlorophenyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 51694860
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(4-chloro-3-pyridinyl)methanone
CID 81228562
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 60947717
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 120674060) is 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCCC2c2ccccc2Cl)CC1.
What is the InChIKey of 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is HANMOUHZBCITOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c19-15-5-2-1-4-14(15)16-6-3-11-20(16)17(21)12-7-9-13(10-8-12)18(22)23/h1-2,4-5,12-13,16H,3,6-11H2,(H,22,23).
What are the key properties of 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 335.83 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).