tert-butyl (3R,3aS,9aS)-3-phenyl-decahydro-1H-pyrrolo[3,2-b]azocine-4-carboxylate

• ChemBase ID: 62105
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)OC(C)(C)C)[C@H]2[C@@H](CN[C@H]2CCCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC[C@H]2[C@@H]1[C@@H](CN2)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-13-9-5-8-12-17-18(22)16(14-21-17)15-10-6-4-7-11-15/h4,6-7,10-11,16-18,21H,5,8-9,12-14H2,1-3H3/t16-,17-,18-/m0/s1
• InChIKey: DXJJSIDGMCWRNC-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,3aS,9aS)-3-phenyl-decahydro-1H-pyrrolo[3,2-b]azocine-4-carboxylate
• IUPAC Traditional name: tert-butyl (3R,3aS,9aS)-3-phenyl-decahydropyrrolo[3,2-b]azocine-4-carboxylate
• Synonyms: (3R,3AS,9aS)-3-Phenyl-decahydro-1,4-diaza-cyclopenta-cyclooctene-4-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605790
• PubChem SID: 162027844
• PubChem CID: 66509369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41007954
• LogD (pH = 7.4): 0.85899997
• Log P: 3.6419425
• Molar Refractivity: 95.9041 cm^3
• Polarizability: 38.08248 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false