1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid

C9H13NO3 — CID 167731428

IUPAC1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid
SMILESC=CC1(C(=O)O)CCN(C(C)=O)C1
InChIInChI=1S/C9H13NO3/c1-3-9(8(12)13)4-5-10(6-9)7(2)11/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeyQKLCNCRVJZYRHH-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.50
Rot. Bonds2

About 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid

1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid (PubChem CID 167731428) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid
PubChem CID167731428
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid
SMILESC=CC1(C(=O)O)CCN(C(C)=O)C1
InChIInChI=1S/C9H13NO3/c1-3-9(8(12)13)4-5-10(6-9)7(2)11/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeyQKLCNCRVJZYRHH-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-acetyl-3-ethenylpyrrolidine-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

3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 167741034
1-acetyl-3-hydroxypyrrolidine-3-carboxylic acid
CID 82411727
1-acetyl-4-aminopiperidine-4-carboxylic acid
CID 127018755
1-acetyl-3-cyanopyrrolidine-3-carboxylic acid
CID 130812774
ethane;1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone
CID 144575237
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
CID 165440310
1-(1-amino-1,7-diazaspiro[3.4]octan-7-yl)ethanone
CID 176675160
1-acetyl-4-carbamoylpiperidine-4-carboxylic acid
CID 118207938
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
1-acetyl-3-fluoropyrrolidine-3-carbonitrile
CID 126758837
1-(1-acetyl-4-hydroxypiperidin-4-yl)ethanone
CID 15117211
1-(6-azaspiro[3.5]nonan-6-yl)ethanone
CID 131019092

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid (CID 167731428) is 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid is C=CC1(C(=O)O)CCN(C(C)=O)C1.
What is the InChIKey of 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid?
The InChIKey is QKLCNCRVJZYRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-9(8(12)13)4-5-10(6-9)7(2)11/h3H,1,4-6H2,2H3,(H,12,13).
What are the key properties of 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid?
1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167731428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).