tert-butyl 3,9-diazabicyclo[3.3.2]decane-9-carboxylate

• ChemBase ID: 258224
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C(=O)(N1CC2CNCC1CCC2)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2CCCC1CNC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-9-10-5-4-6-11(15)8-14-7-10/h10-11,14H,4-9H2,1-3H3
• InChIKey: SEBKQWOUTPGSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,9-diazabicyclo[3.3.2]decane-9-carboxylate
• IUPAC Traditional name: tert-butyl 3,9-diazabicyclo[3.3.2]decane-9-carboxylate
• Synonyms: tert-butyl 3,9-diazabicyclo[3.3.2]decane-9-carboxylate

Database IDs

• MDL Number: MFCD10686963
• PubChem SID: 164314134
• PubChem CID: 43431234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4292138
• LogD (pH = 7.4): 0.09676694
• Log P: 1.569041
• Molar Refractivity: 66.8663 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%