1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase ID: 256861
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C10H18N2O3/c1-7(2)11-10(15)12-5-3-8(4-6-12)9(13)14/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
• InChIKey: NNVNEGUYUNQMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(isopropylcarbamoyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(isopropylamino)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10012220
• PubChem SID: 164312771
• PubChem CID: 28512923

CALCULATED PROPERTIES

• Acid pKa: 4.5847764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81030357
• LogD (pH = 7.4): -2.5855284
• Log P: 0.15368795
• Molar Refractivity: 55.382 cm^3
• Polarizability: 21.348757 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%