1-(pyrrolidine-1-sulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 35012
• Molecular Formular: C10H18N2O4S
• Molecular Mass: 262.32592
• Monoisotopic Mass: 262.09872807
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)N1CCCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H18N2O4S/c13-10(14)9-4-3-7-12(8-9)17(15,16)11-5-1-2-6-11/h9H,1-8H2,(H,13,14)
• InChIKey: LWOASKLVDJFMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyrrolidine-1-sulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(Pyrrolidin-1-ylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 1042640-05-0
• MDL Number: MFCD11171650
• PubChem SID: 160998319
• PubChem CID: 25219593

CALCULATED PROPERTIES

• Acid pKa: 4.0025153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9689034
• LogD (pH = 7.4): -3.6194398
• Log P: -0.4617841
• Molar Refractivity: 62.1973 cm^3
• Polarizability: 25.166945 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false