methyl 1-(prop-2-yn-1-yl)piperidine-2-carboxylate

• ChemBase ID: 271494
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: N1(C(C(=O)OC)CCCC1)CC#C
• Canonical SMILES: C#CCN1CCCCC1C(=O)OC
• InChI: InChI=1S/C10H15NO2/c1-3-7-11-8-5-4-6-9(11)10(12)13-2/h1,9H,4-8H2,2H3
• InChIKey: KOSWKTCGACCJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(prop-2-yn-1-yl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(prop-2-yn-1-yl)piperidine-2-carboxylate
• Synonyms: methyl 1-(prop-2-yn-1-yl)piperidine-2-carboxylate

Database IDs

• MDL Number: MFCD17977138
• PubChem SID: 164327404
• PubChem CID: 50989148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19182996
• LogD (pH = 7.4): 1.0668019
• Log P: 1.1044523
• Molar Refractivity: 50.3093 cm^3
• Polarizability: 19.617058 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%