(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

C21H31ClN2O — CID 46844122

IUPAC(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN2O/c1-21(2,3)15-6-10-17(11-7-15)23-20(25)19-5-4-14-24(19)18-12-8-16(22)9-13-18/h8-9,12-13,15,17,19H,4-7,10-11,14H2,1-3H3,(H,23,25)/t15?,17?,19-/m0/s1
InChIKeyXCYFMUKWDBQCFE-KVWWFHCMSA-N
MW362.95 g/mol
LogP5.03
Rot. Bonds3

About (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide (PubChem CID 46844122) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
PubChem CID46844122
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN2O/c1-21(2,3)15-6-10-17(11-7-15)23-20(25)19-5-4-14-24(19)18-12-8-16(22)9-13-18/h8-9,12-13,15,17,19H,4-7,10-11,14H2,1-3H3,(H,23,25)/t15?,17?,19-/m0/s1
InChIKeyXCYFMUKWDBQCFE-KVWWFHCMSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-acetylpiperidin-4-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 75218553
(2R)-N-cyclopropyl-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 68685984
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 88530997
(2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide
CID 173480363
2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone
CID 162743616
(2S)-1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)propan-2-yl]pyrrolidine-2-carboxamide
CID 46844065
(2S)-1-(4-chlorophenyl)-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-2-carboxamide
CID 46843504
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 75218836

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide (CID 46844122) is (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide is CC(C)(C)C1CCC(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is XCYFMUKWDBQCFE-KVWWFHCMSA-N. The full InChI is InChI=1S/C21H31ClN2O/c1-21(2,3)15-6-10-17(11-7-15)23-20(25)19-5-4-14-24(19)18-12-8-16(22)9-13-18/h8-9,12-13,15,17,19H,4-7,10-11,14H2,1-3H3,(H,23,25)/t15?,17?,19-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 362.95 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46844122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).