3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid

C12H19NO3 — CID 10751667

IUPAC3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid
SMILESC=CCCCN1CCCC(C)(C(=O)O)C1=O
InChIInChI=1S/C12H19NO3/c1-3-4-5-8-13-9-6-7-12(2,10(13)14)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyVZAYEHRIENBKNW-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds5

About 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid

3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid (PubChem CID 10751667) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid
PubChem CID10751667
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid
SMILESC=CCCCN1CCCC(C)(C(=O)O)C1=O
InChIInChI=1S/C12H19NO3/c1-3-4-5-8-13-9-6-7-12(2,10(13)14)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyVZAYEHRIENBKNW-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-2-oxo-1-pent-4-enylpiperidine-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid (CID 10751667) is 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid is C=CCCCN1CCCC(C)(C(=O)O)C1=O.
What is the InChIKey of 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid?
The InChIKey is VZAYEHRIENBKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-8-13-9-6-7-12(2,10(13)14)11(15)16/h3H,1,4-9H2,2H3,(H,15,16).
What are the key properties of 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid?
3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 10751667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).