1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C13H16N2O3 — CID 63144123

IUPAC1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C13H16N2O3/c1-13(12(17)18)6-7-15(8-13)11(16)9-2-4-10(14)5-3-9/h2-5H,6-8,14H2,1H3,(H,17,18)
InChIKeyWJJGFOJTFNYCIL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.21
Rot. Bonds2

About 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63144123) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63144123
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C13H16N2O3/c1-13(12(17)18)6-7-15(8-13)11(16)9-2-4-10(14)5-3-9/h2-5H,6-8,14H2,1H3,(H,17,18)
InChIKeyWJJGFOJTFNYCIL-UHFFFAOYSA-N
XLogP1.21
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4-aminobenzoyl)-3-methylpyrrolidine-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

1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 80555695
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148601
3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257401
(4-aminophenyl)-(3,3,4,4-tetramethylpyrrolidin-1-yl)methanone
CID 152910434

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63144123) is 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(N)cc2)C1.
What is the InChIKey of 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WJJGFOJTFNYCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(12(17)18)6-7-15(8-13)11(16)9-2-4-10(14)5-3-9/h2-5H,6-8,14H2,1H3,(H,17,18).
What are the key properties of 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).