1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C15H19NO3 — CID 43378466

IUPAC1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCCCc1ccc(N2CCC(C(=O)O)C2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(14(16)17)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyGESFTQDDQVDWHC-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 43378466) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID43378466
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCCCc1ccc(N2CCC(C(=O)O)C2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(14(16)17)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyGESFTQDDQVDWHC-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic 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

2-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 62328696
(3R)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 40649107
(3S)-1-(4-ethylphenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 94079884
(3R)-2-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
CID 42257007
1-(4-butylphenyl)-3-[4-(hydroxymethyl)phenyl]imidazolidin-2-one
CID 59456863
(3R)-1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 95056108
2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924280
2-(4-butylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393419
1-naphthalen-2-yl-2-oxopyrrolidine-3-carboxylic acid
CID 42853495
(3R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331110
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
1-(4-chlorophenyl)-N,N-diethyl-2-oxopyrrolidine-3-carboxamide
CID 20964248

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 43378466) is 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid is CCCCc1ccc(N2CCC(C(=O)O)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GESFTQDDQVDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(14(16)17)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 43378466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).