(3S,4aS,8aS)-2-[(benzyloxy)carbonyl]-decahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 163647
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: [C@@H]1(N(C[C@H]2CCCC[C@H]2C1)C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H23NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2,(H,20,21)/t14-,15+,16-/m0/s1
• InChIKey: OJDLZOUHAPYVTA-XHSDSOJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aS,8aS)-2-[(benzyloxy)carbonyl]-decahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S,4aS,8aS)-2-[(benzyloxy)carbonyl]-octahydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: (3S,4aS,8aS)-Octahydro-2,3(1H)-isoquinolinedicarboxylic Acid 2-(Phenylmethyl) Ester; (3S,4aS,8aS)-2-Carbobenzyloxy-decahydro-3-isoquinolinecarboxylic Acid

Database IDs

• CAS Number: 136465-85-5
• PubChem SID: 162257782
• PubChem CID: 18650729

CALCULATED PROPERTIES

• Acid pKa: 3.9587054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8293709
• LogD (pH = 7.4): 0.19626269
• Log P: 3.3785372
• Molar Refractivity: 84.8874 cm^3
• Polarizability: 33.396473 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Off-White Solid