(2S)-1-acetylpiperidine-2-carboxylic acid

• ChemBase ID: 5034
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)C)[C@H](C(=O)O)CCCC1
• Canonical SMILES: CC(=O)N1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
• InChIKey: JACZWLDAHFCGCC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetylpiperidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-acetylpiperidine-2-carboxylic acid
• Synonyms: 1-ACETYL-2-CARBOXYPIPERIDINE

Database IDs

• PubChem SID: 160968466; 99443855
• PubChem CID: 5287692

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9979887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5540504
• LogD (pH = 7.4): -3.202857
• Log P: -0.042630468
• Molar Refractivity: 42.2312 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.16
• LOG S: 0.25
• Solubility (Water): 3.03e+02 g/l

DETAILS

DrugBank - DB07384

Drug information: experimental