1-acetyl-3-cyanopyrrolidine-3-carboxylic acid

C8H10N2O3 — CID 130812774

IUPAC1-acetyl-3-cyanopyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(C#N)(C(=O)O)C1
InChIInChI=1S/C8H10N2O3/c1-6(11)10-3-2-8(4-9,5-10)7(12)13/h2-3,5H2,1H3,(H,12,13)
InChIKeyGJSXTZSKWPSNOW-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.17
Rot. Bonds1

About 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid

1-acetyl-3-cyanopyrrolidine-3-carboxylic acid (PubChem CID 130812774) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-3-cyanopyrrolidine-3-carboxylic acid
PubChem CID130812774
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name1-acetyl-3-cyanopyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(C#N)(C(=O)O)C1
InChIInChI=1S/C8H10N2O3/c1-6(11)10-3-2-8(4-9,5-10)7(12)13/h2-3,5H2,1H3,(H,12,13)
InChIKeyGJSXTZSKWPSNOW-UHFFFAOYSA-N
XLogP-0.17
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-acetyl-3-cyanopyrrolidine-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

methyl 1-acetyl-4-cyanopiperidine-4-carboxylate
CID 23447453
1-acetyl-3-fluoropyrrolidine-3-carbonitrile
CID 126758837
1-acetyl-3-hydroxypyrrolidine-3-carboxylic acid
CID 82411727
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
1-acetyl-4-aminopiperidine-4-carboxylic acid
CID 127018755
1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid
CID 167731428
ethane;1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone
CID 144575237
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117008033
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
CID 165440310
1-[4-(1-cyanocyclopropanecarbonyl)piperazine-1-carbonyl]cyclopropane-1-carbonitrile
CID 118199294

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid (CID 130812774) is 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid is CC(=O)N1CCC(C#N)(C(=O)O)C1.
What is the InChIKey of 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid?
The InChIKey is GJSXTZSKWPSNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-6(11)10-3-2-8(4-9,5-10)7(12)13/h2-3,5H2,1H3,(H,12,13).
What are the key properties of 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid?
1-acetyl-3-cyanopyrrolidine-3-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-cyanopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130812774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).