tert-butyl 1-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate

• ChemBase ID: 288913
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: O=C(N1CCC2(CC1)CC2CN)OC(C)(C)C
• Canonical SMILES: NCC1CC21CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(13)9-14/h10H,4-9,14H2,1-3H3
• InChIKey: KUFZKQLFEAITSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate
• Synonyms: tert-Butyl 1-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate

Database IDs

• CAS Number: 1163729-53-0
• MDL Number: MFCD12546358
• PubChem SID: 180674444
• PubChem CID: 45791314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1385047
• LogD (pH = 7.4): -1.7172711
• Log P: 0.88543344
• Molar Refractivity: 67.1098 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%