(2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 119416
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2[C@H](C(=O)O)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O5S/c1-13-4-6-15(7-5-13)26(24,25)19-11-8-14(9-12-19)17(21)20-10-2-3-16(20)18(22)23/h4-7,14,16H,2-3,8-12H2,1H3,(H,22,23)/t16-/m0/s1
• InChIKey: ZSJLVMBJAASLFS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 162107578
• PubChem CID: 6350982

CALCULATED PROPERTIES

• Acid pKa: 3.334341
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8010022
• LogD (pH = 7.4): -2.069312
• Log P: 1.3493073
• Molar Refractivity: 96.4189 cm^3
• Polarizability: 37.970203 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true