1-(cyclopropanesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 118507
• Molecular Formular: C9H15NO4S
• Molecular Mass: 233.2847
• Monoisotopic Mass: 233.07217897
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)C1CC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C9H15NO4S/c11-9(12)7-2-1-5-10(6-7)15(13,14)8-3-4-8/h7-8H,1-6H2,(H,11,12)
• InChIKey: VQMFTCLAUIDDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(cyclopropylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653435
• PubChem SID: 162102598
• PubChem CID: 45496794

CALCULATED PROPERTIES

• Acid pKa: 3.8716457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7219722
• LogD (pH = 7.4): -3.3169456
• Log P: -0.08893631
• Molar Refractivity: 53.547 cm^3
• Polarizability: 21.819874 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.367

Product Information

• Purity: 95+%