4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid

C9H13NO3 — CID 70587941

IUPAC4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(=O)N(C)C1C=CC(C(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-6(11)10(2)8-4-3-7(5-8)9(12)13/h3-4,7-8H,5H2,1-2H3,(H,12,13)
InChIKeyNGPBYQJVGYLTDL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.49
Rot. Bonds2

About 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 70587941) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID70587941
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(=O)N(C)C1C=CC(C(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-6(11)10(2)8-4-3-7(5-8)9(12)13/h3-4,7-8H,5H2,1-2H3,(H,12,13)
InChIKeyNGPBYQJVGYLTDL-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[acetyl(methyl)amino]cyclopent-2-ene-1-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

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 70587941) is 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid is CC(=O)N(C)C1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NGPBYQJVGYLTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(11)10(2)8-4-3-7(5-8)9(12)13/h3-4,7-8H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(methyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 70587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).