3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

C20H20N2O4 — CID 9005196

IUPAC3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCc1cc(C)cc(N2C[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1
InChIInChI=1S/C20H20N2O4/c1-12-6-13(2)8-17(7-12)22-11-15(10-18(22)23)19(24)21-16-5-3-4-14(9-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/t15-/m1/s1
InChIKeyOXWCZAVGRUXINR-OAHLLOKOSA-N
MW352.39 g/mol
LogP2.99
Rot. Bonds4

About 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (PubChem CID 9005196) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
PubChem CID9005196
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCc1cc(C)cc(N2C[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1
InChIInChI=1S/C20H20N2O4/c1-12-6-13(2)8-17(7-12)22-11-15(10-18(22)23)19(24)21-16-5-3-4-14(9-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/t15-/m1/s1
InChIKeyOXWCZAVGRUXINR-OAHLLOKOSA-N
XLogP2.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 95180907
3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056299
N-(4-carbamoylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120864
(3S)-N-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017598
3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056341
(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220413
(3S)-N-(4-acetylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005184
(3R)-N-(2,6-dimethylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005185
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 878925
1-(3,5-dimethylphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113186200
N-(3-acetylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586062
(3R)-N-(3-acetylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7279210

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (CID 9005196) is 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is Cc1cc(C)cc(N2C[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1.
What is the InChIKey of 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The InChIKey is OXWCZAVGRUXINR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12-6-13(2)8-17(7-12)22-11-15(10-18(22)23)19(24)21-16-5-3-4-14(9-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/t15-/m1/s1.
What are the key properties of 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 9005196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).