tert-butyl (1R,5S)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride

• ChemBase ID: 237124
• Molecular Formular: C10H19ClN2O2
• Molecular Mass: 234.72306
• Monoisotopic Mass: 234.11350554
• SMILES: C(=O)(N1[C@H]2C[C@@H]1CNC2)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1[C@@H]2CNC[C@H]1C2)OC(C)(C)C.Cl
• InChI: InChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7;/h7-8,11H,4-6H2,1-3H3;1H/t7-,8+
• InChIKey: UMGNFLGKWBKYAU-KVZVIFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,5S)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl (1R,5S)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride
• Synonyms: tert-butyl (1R,5S)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22369894
• PubChem SID: 164293034
• PubChem CID: 71755871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3453603
• LogD (pH = 7.4): -0.73261017
• Log P: 0.56235516
• Molar Refractivity: 52.6807 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.32

Product Information

• Purity: 95%