tert-butyl N-(octahydro-1H-isoindol-5-yl)carbamate

• ChemBase ID: 263206
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C(=O)(NC1CC2C(CC1)CNC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC2C(C1)CNC2
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-5-4-9-7-14-8-10(9)6-11/h9-11,14H,4-8H2,1-3H3,(H,15,16)
• InChIKey: MAKONFGDMPDBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(octahydro-1H-isoindol-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(octahydro-1H-isoindol-5-yl)carbamate
• Synonyms: tert-butyl N-(octahydro-1H-isoindol-5-yl)carbamate

Database IDs

• MDL Number: MFCD11505374
• PubChem SID: 164319116
• PubChem CID: 43810662

CALCULATED PROPERTIES

• Acid pKa: 15.354983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8738898
• LogD (pH = 7.4): -1.7787447
• Log P: 1.3667731
• Molar Refractivity: 66.7774 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%