4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid

C17H22N2O4 — CID 124698156

IUPAC4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(N2CC[C@H](C(=O)NCCCC(=O)O)C2=O)cc1C
InChIInChI=1S/C17H22N2O4/c1-11-5-6-13(10-12(11)2)19-9-7-14(17(19)23)16(22)18-8-3-4-15(20)21/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeySXQACMZFJJYHGC-CQSZACIVSA-N
MW318.37 g/mol
LogP1.64
Rot. Bonds6

About 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid

4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 124698156) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID124698156
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(N2CC[C@H](C(=O)NCCCC(=O)O)C2=O)cc1C
InChIInChI=1S/C17H22N2O4/c1-11-5-6-13(10-12(11)2)19-9-7-14(17(19)23)16(22)18-8-3-4-15(20)21/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeySXQACMZFJJYHGC-CQSZACIVSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 124690681
3-[[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 125151475
4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229691
(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 97006207
(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94477713
(3S)-1-(4-ethylphenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 94079884
ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 60565902
1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
(3R)-N-(cyclopropylmethyl)-1-(3,4-dimethylphenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 95049411
(3R)-1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 95056108
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
N-(3-aminopropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119409081

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid (CID 124698156) is 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid is Cc1ccc(N2CC[C@H](C(=O)NCCCC(=O)O)C2=O)cc1C.
What is the InChIKey of 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is SXQACMZFJJYHGC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-5-6-13(10-12(11)2)19-9-7-14(17(19)23)16(22)18-8-3-4-15(20)21/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,18,22)(H,20,21)/t14-/m1/s1.
What are the key properties of 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 124698156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).