1-butanoylpiperidine-2-carboxylic acid

• ChemBase ID: 261953
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(C(=O)O)CCCC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C10H17NO3/c1-2-5-9(12)11-7-4-3-6-8(11)10(13)14/h8H,2-7H2,1H3,(H,13,14)
• InChIKey: YAROARGCVPNPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butanoylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-butanoylpiperidine-2-carboxylic acid
• Synonyms: 1-butanoylpiperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09813230
• PubChem SID: 164317863
• PubChem CID: 20119283

CALCULATED PROPERTIES

• Acid pKa: 4.1601577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25400183
• LogD (pH = 7.4): -1.9577008
• Log P: 1.1024741
• Molar Refractivity: 51.4591 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%