(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H30N2O2 — CID 11928669

IUPAC(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CC(=O)N([C@H]3CCCC(C)[C@@H]3C)C2)c1C
InChIInChI=1S/C21H30N2O2/c1-13-7-5-9-18(15(13)3)22-21(25)17-11-20(24)23(12-17)19-10-6-8-14(2)16(19)4/h5,7,9,14,16-17,19H,6,8,10-12H2,1-4H3,(H,22,25)/t14?,16-,17-,19-/m0/s1
InChIKeyGRXBCTAFXSVZGK-YVTOOLJESA-N
MW342.48 g/mol
LogP3.92
Rot. Bonds3

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

(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 11928669) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID11928669
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CC(=O)N([C@H]3CCCC(C)[C@@H]3C)C2)c1C
InChIInChI=1S/C21H30N2O2/c1-13-7-5-9-18(15(13)3)22-21(25)17-11-20(24)23(12-17)19-10-6-8-14(2)16(19)4/h5,7,9,14,16-17,19H,6,8,10-12H2,1-4H3,(H,22,25)/t14?,16-,17-,19-/m0/s1
InChIKeyGRXBCTAFXSVZGK-YVTOOLJESA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11937728
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928914
1-(2,3-dimethylcyclohexyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17481851
1-(2,3-dimethylcyclohexyl)-5-oxo-N-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 42916132
(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 100848200
(3S)-N'-(cyclohexanecarbonyl)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbohydrazide
CID 25388927
(3R)-1-cyclohexyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40822798
(3R)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928680
(3S)-1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1233393
1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2932312
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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 11928669) is (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2CC(=O)N([C@H]3CCCC(C)[C@@H]3C)C2)c1C.
What is the InChIKey of (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GRXBCTAFXSVZGK-YVTOOLJESA-N. The full InChI is InChI=1S/C21H30N2O2/c1-13-7-5-9-18(15(13)3)22-21(25)17-11-20(24)23(12-17)19-10-6-8-14(2)16(19)4/h5,7,9,14,16-17,19H,6,8,10-12H2,1-4H3,(H,22,25)/t14?,16-,17-,19-/m0/s1.
What are the key properties of (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 342.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 11928669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).