(2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

C21H32N2O3S — CID 138033561

IUPAC(2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)C[C@H]1CCCN1C(=O)NC(CC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H32N2O3S/c1-27(25,26)16-19-13-8-14-23(19)21(24)22-20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h3,6-7,11-12,17,19-20H,2,4-5,8-10,13-16H2,1H3,(H,22,24)/t19-,20?/m1/s1
InChIKeyVBXPCCYBQOVPRD-FIWHBWSRSA-N
MW392.57 g/mol
LogP3.92
Rot. Bonds6

About (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

(2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (PubChem CID 138033561) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
PubChem CID138033561
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)C[C@H]1CCCN1C(=O)NC(CC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H32N2O3S/c1-27(25,26)16-19-13-8-14-23(19)21(24)22-20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h3,6-7,11-12,17,19-20H,2,4-5,8-10,13-16H2,1H3,(H,22,24)/t19-,20?/m1/s1
InChIKeyVBXPCCYBQOVPRD-FIWHBWSRSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[(1R)-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 14641518
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 61196822
N-(2-cyclobutyl-1-phenylethyl)-3-(1-hydroxyethyl)piperidine-1-carboxamide
CID 110012928
(2S)-2-(methanesulfonamidomethyl)-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 95134922
N-(2,2-dimethyl-1-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427938
2-[1-(1-phenylethylcarbamoyl)pyrrolidin-2-yl]acetic acid
CID 61370169
2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 111428221
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-2-phenylpropanoic acid
CID 62878683
N-(2-cyclohexyl-1-phenylethyl)piperidine-4-carboxamide;hydrochloride
CID 119314809
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 155950588
3-(2-cyclobutyl-1-phenylethyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 110012924
3-hydroxy-N-[2-(oxan-4-yl)-1-phenylethyl]piperidine-1-carboxamide
CID 110027227

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (CID 138033561) is (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is CS(=O)(=O)C[C@H]1CCCN1C(=O)NC(CC1CCCCC1)c1ccccc1.
What is the InChIKey of (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is VBXPCCYBQOVPRD-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-27(25,26)16-19-13-8-14-23(19)21(24)22-20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h3,6-7,11-12,17,19-20H,2,4-5,8-10,13-16H2,1H3,(H,22,24)/t19-,20?/m1/s1.
What are the key properties of (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
(2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 392.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyclohexyl-1-phenylethyl)-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138033561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).