tert-butyl (2R)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanoate

• ChemBase ID: 186691
• Molecular Formular: C20H30N2O5S
• Molecular Mass: 410.5276
• Monoisotopic Mass: 410.18754307
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@@H](C(=O)OC(C)(C)C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C)OC(C)(C)C
• InChI: InChI=1S/C20H30N2O5S/c1-14-6-8-17(9-7-14)28(25,26)22-12-10-16(11-13-22)18(23)21-15(2)19(24)27-20(3,4)5/h6-9,15-16H,10-13H2,1-5H3,(H,21,23)/t15-/m1/s1
• InChIKey: VJELQSQAXJCRKZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanoate
• IUPAC Traditional name: tert-butyl (2R)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanoate

Database IDs

• PubChem SID: 164242601
• PubChem CID: 5572908

CALCULATED PROPERTIES

• Acid pKa: 12.067394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2764952
• LogD (pH = 7.4): 2.276487
• Log P: 2.2764955
• Molar Refractivity: 107.3045 cm^3
• Polarizability: 42.594135 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds