1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid

C11H15NO3 — CID 130987653

IUPAC1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
SMILESC#CCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C11H15NO3/c1-3-4-10(13)12-6-8(2)5-9(7-12)11(14)15/h1,8-9H,4-7H2,2H3,(H,14,15)
InChIKeyHBHCXRXHVWSSQO-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.58
Rot. Bonds2

About 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid

1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 130987653) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
PubChem CID130987653
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
SMILESC#CCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C11H15NO3/c1-3-4-10(13)12-6-8(2)5-9(7-12)11(14)15/h1,8-9H,4-7H2,2H3,(H,14,15)
InChIKeyHBHCXRXHVWSSQO-UHFFFAOYSA-N
XLogP0.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-ynoyl-5-methylpiperidine-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 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid (CID 130987653) is 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid is C#CCC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HBHCXRXHVWSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-4-10(13)12-6-8(2)5-9(7-12)11(14)15/h1,8-9H,4-7H2,2H3,(H,14,15).
What are the key properties of 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid?
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 130987653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).