3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

C19H18N2O4 — CID 9056299

IUPAC3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C19H18N2O4/c1-12-5-2-3-8-16(12)21-11-14(10-17(21)22)18(23)20-15-7-4-6-13(9-15)19(24)25/h2-9,14H,10-11H2,1H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeySCSRDZXYQBKCOT-AWEZNQCLSA-N
MW338.36 g/mol
LogP2.68
Rot. Bonds4

About 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (PubChem CID 9056299) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
PubChem CID9056299
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C19H18N2O4/c1-12-5-2-3-8-16(12)21-11-14(10-17(21)22)18(23)20-15-7-4-6-13(9-15)19(24)25/h2-9,14H,10-11H2,1H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeySCSRDZXYQBKCOT-AWEZNQCLSA-N
XLogP2.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113185952
(3S)-N-(3-fluorophenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350856
N-(3-methoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885956
(3S)-N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 719074
3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9005196
(3S)-N-(4-acetamidophenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090575
3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056341
1-(2-methylphenyl)-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 84916478
3-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004553
3-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 95180907
1-(2-methylphenyl)-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113185955
1-(2,3-dimethylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 18225532

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (CID 9056299) is 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is Cc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)CC1=O.
What is the InChIKey of 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The InChIKey is SCSRDZXYQBKCOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-5-2-3-8-16(12)21-11-14(10-17(21)22)18(23)20-15-7-4-6-13(9-15)19(24)25/h2-9,14H,10-11H2,1H3,(H,20,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 9056299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).