tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate hydrochloride

• ChemBase ID: 799493
• Molecular Formular: C10H19ClN2O2
• Molecular Mass: 234.72306
• Monoisotopic Mass: 234.11350554
• SMILES: Cl.C12CC(CN1C(=O)OC(C)(C)C)NC2
• Canonical SMILES: O=C(N1CC2CC1CN2)OC(C)(C)C.Cl
• InChI: InChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;/h7-8,11H,4-6H2,1-3H3;1H
• InChIKey: XFBFNTNDFXDYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate hydrochloride
• Synonyms: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate hydrochloride

Database IDs

• CAS Number: 1211594-57-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6297731
• LogD (pH = 7.4): -1.6536345
• 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

Product Information

• Purity: 98%