3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid

C17H19NO3 — CID 142036182

IUPAC3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid
SMILESCCC(=O)N1CCCC1Cc1ccccc1C#CC(=O)O
InChIInChI=1S/C17H19NO3/c1-2-16(19)18-11-5-8-15(18)12-14-7-4-3-6-13(14)9-10-17(20)21/h3-4,6-7,15H,2,5,8,11-12H2,1H3,(H,20,21)
InChIKeyRPKOXWQQTUKQLR-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.07
Rot. Bonds3

About 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid

3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid (PubChem CID 142036182) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid
PubChem CID142036182
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid
SMILESCCC(=O)N1CCCC1Cc1ccccc1C#CC(=O)O
InChIInChI=1S/C17H19NO3/c1-2-16(19)18-11-5-8-15(18)12-14-7-4-3-6-13(14)9-10-17(20)21/h3-4,6-7,15H,2,5,8,11-12H2,1H3,(H,20,21)
InChIKeyRPKOXWQQTUKQLR-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic 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-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 15534450
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
1-(2-ethylpyrrolidin-1-yl)-2-(2-methylphenyl)ethanone
CID 110671107
1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 79546453
1-[(3R)-3-[(2R)-2-benzylpiperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 95297085
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673250
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 112695780
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid (CID 142036182) is 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid is CCC(=O)N1CCCC1Cc1ccccc1C#CC(=O)O.
What is the InChIKey of 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid?
The InChIKey is RPKOXWQQTUKQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-16(19)18-11-5-8-15(18)12-14-7-4-3-6-13(14)9-10-17(20)21/h3-4,6-7,15H,2,5,8,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid?
3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-propanoylpyrrolidin-2-yl)methyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 142036182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).