3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid

C16H22N2O3 — CID 102780012

IUPAC3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)C2NCCC2C)cc1
InChIInChI=1S/C16H22N2O3/c1-10-7-8-17-15(10)16(21)18-13-5-3-12(4-6-13)11(2)9-14(19)20/h3-6,10-11,15,17H,7-9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyFJOVNDNOQWSJTK-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.20
Rot. Bonds5

About 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid

3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid (PubChem CID 102780012) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid
PubChem CID102780012
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)C2NCCC2C)cc1
InChIInChI=1S/C16H22N2O3/c1-10-7-8-17-15(10)16(21)18-13-5-3-12(4-6-13)11(2)9-14(19)20/h3-6,10-11,15,17H,7-9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyFJOVNDNOQWSJTK-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 102778022
2-methyl-2-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]propanoic acid
CID 102779763
3-methyl-N-[4-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 102778116
3-methyl-N-[4-(propanoylamino)phenyl]piperidine-2-carboxamide
CID 107067422
N-(4-cyclopentylsulfanylphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102778093
N-(4-ethylphenyl)-3-methylpiperidine-2-carboxamide
CID 55060316
2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779861
N-[2,4-di(propan-2-yl)phenyl]-3-methylpyrrolidine-2-carboxamide
CID 102777869
2-[(3-methylpyrrolidine-2-carbonyl)amino]butanedioic acid
CID 102779851
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-methylpyrrolidine-2-carboxamide
CID 102778343
N-(3-acetamidophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102777091
N-(2-hydroxy-1-phenylethyl)-3-methylpyrrolidine-2-carboxamide
CID 102779419

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid (CID 102780012) is 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)C2NCCC2C)cc1.
What is the InChIKey of 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid?
The InChIKey is FJOVNDNOQWSJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-7-8-17-15(10)16(21)18-13-5-3-12(4-6-13)11(2)9-14(19)20/h3-6,10-11,15,17H,7-9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid?
3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 102780012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).