tert-butyl 2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate

• ChemBase ID: 202979
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OC(C)(C)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3/t14-,15?,19-/m0/s1
• InChIKey: MRERUUXNOAWNLS-OCGXIWQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164258889
• PubChem CID: 16400466

CALCULATED PROPERTIES

• Acid pKa: 14.470209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4077861
• LogD (pH = 7.4): 1.4077861
• Log P: 1.4077861
• Molar Refractivity: 94.7767 cm^3
• Polarizability: 37.301556 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds