(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid

C19H17NO4 — CID 69457890

IUPAC(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccccc1-c1ccc(C(=O)N2CC(=O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H17NO4/c1-12-4-2-3-5-16(12)13-6-8-14(9-7-13)18(22)20-11-15(21)10-17(20)19(23)24/h2-9,17H,10-11H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyDBQVONJTJYYIAO-KRWDZBQOSA-N
MW323.35 g/mol
LogP2.53
Rot. Bonds3

About (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid

(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid (PubChem CID 69457890) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid
PubChem CID69457890
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccccc1-c1ccc(C(=O)N2CC(=O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H17NO4/c1-12-4-2-3-5-16(12)13-6-8-14(9-7-13)18(22)20-11-15(21)10-17(20)19(23)24/h2-9,17H,10-11H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyDBQVONJTJYYIAO-KRWDZBQOSA-N
XLogP2.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
CID 69040157
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
CID 142847951
(2S)-1-benzoyl-4-oxopiperidine-2-carboxylic acid
CID 14314235
[(2S)-4-oxo-1-(4-phenylbenzoyl)pyrrolidin-2-yl] acetate
CID 69036431
(2S)-N-(2-hydroxy-3-phenoxypropyl)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131726406
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969950
1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 138810391
(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid
CID 90986942

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid (CID 69457890) is (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid is Cc1ccccc1-c1ccc(C(=O)N2CC(=O)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid?
The InChIKey is DBQVONJTJYYIAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-4-2-3-5-16(12)13-6-8-14(9-7-13)18(22)20-11-15(21)10-17(20)19(23)24/h2-9,17H,10-11H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69457890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).