tert-butyl 6-benzyl-octahydro(5,5,7,7-2H4)-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

• ChemBase ID: 161451
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(CCCC2C1CN(C2)Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC2C1CN(C2)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-11-7-10-16-13-20(14-17(16)21)12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
• InChIKey: IWDFFHIOVOXFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-benzyl-octahydro(5,5,7,7-^2H₄)-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-benzyl-tetrahydro(5,5,7,7-^2H₄)-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
• Synonyms: Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine-d4-1-carboxylic Acid 1,1-Dimethylethyl Ester; 6-Benzyl-1-tert-boc-octahydropyrrolo[3,4-b]pyridine-d4

Database IDs

• PubChem SID: 162255586
• PubChem CID: 45038247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1939671
• LogD (pH = 7.4): 1.8938161
• Log P: 3.2319934
• Molar Refractivity: 92.1726 cm^3
• Polarizability: 36.237675 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Solid