(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H28N2O4S — CID 11937728

IUPAC(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1[C@H](N2C[C@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C20H28N2O4S/c1-13-5-4-6-18(14(13)2)22-12-15(11-19(22)23)20(24)21-16-7-9-17(10-8-16)27(3,25)26/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,21,24)/t13-,14+,15+,18+/m0/s1
InChIKeyOKZBJWPFRSSNNE-LUXYFRNMSA-N
MW392.52 g/mol
LogP2.70
Rot. Bonds4

About (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 11937728) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID11937728
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1[C@H](N2C[C@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C20H28N2O4S/c1-13-5-4-6-18(14(13)2)22-12-15(11-19(22)23)20(24)21-16-7-9-17(10-8-16)27(3,25)26/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,21,24)/t13-,14+,15+,18+/m0/s1
InChIKeyOKZBJWPFRSSNNE-LUXYFRNMSA-N
XLogP2.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-(2,3-dimethylcyclohexyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17481851
(3R)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928680
(3R)-N-[4-(diethylcarbamoyl)phenyl]-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 11928640
(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 100848200
(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928669
dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 98544003
dimethyl 5-[[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 42916396
1-(2,3-dimethylcyclohexyl)-5-oxo-N-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 42916132
(3S)-N'-(cyclohexanecarbonyl)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbohydrazide
CID 25388927
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927770
(3S)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 7336952
N-(4-tert-butylphenyl)-1-cyclobutyl-5-oxopyrrolidine-3-carboxamide
CID 110687552

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 11937728) is (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is C[C@H]1[C@H](N2C[C@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)CCC[C@@H]1C.
What is the InChIKey of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OKZBJWPFRSSNNE-LUXYFRNMSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-13-5-4-6-18(14(13)2)22-12-15(11-19(22)23)20(24)21-16-7-9-17(10-8-16)27(3,25)26/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,21,24)/t13-,14+,15+,18+/m0/s1.
What are the key properties of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 392.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 11937728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).