1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H20N2O3 — CID 115341451

IUPAC1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCc2ccc(N)cc2)CC1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-10-8-17(9-13(10)15(19)20)14(18)7-4-11-2-5-12(16)6-3-11/h2-3,5-6,10,13H,4,7-9,16H2,1H3,(H,19,20)
InChIKeyATIGFCACYCXKCU-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.38
Rot. Bonds4

About 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 115341451) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID115341451
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCc2ccc(N)cc2)CC1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-10-8-17(9-13(10)15(19)20)14(18)7-4-11-2-5-12(16)6-3-11/h2-3,5-6,10,13H,4,7-9,16H2,1H3,(H,19,20)
InChIKeyATIGFCACYCXKCU-UHFFFAOYSA-N
XLogP1.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[3-(4-aminophenyl)propanoyl]-4-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

4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one
CID 107210532
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 61114719
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 79179612
1-(3-amino-4-methylpyrrolidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 103575681
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 115341451) is 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)CCc2ccc(N)cc2)CC1C(=O)O.
What is the InChIKey of 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ATIGFCACYCXKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-8-17(9-13(10)15(19)20)14(18)7-4-11-2-5-12(16)6-3-11/h2-3,5-6,10,13H,4,7-9,16H2,1H3,(H,19,20).
What are the key properties of 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115341451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).