tert-butyl 2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase ID: 65233
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: N1CCC2(C1)CCCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-4-5-13(10-15)6-7-14-9-13/h14H,4-10H2,1-3H3
• InChIKey: ISIJQEHRDSCQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2,7-diazaspiro[4.5]decane-7-carboxylate
• Synonyms: 2,7-Diazaspiro[4.5]decane-7-carboxylic acid tert-butyl ester; tert-butyl 2,7-diazaspiro[4.5]decane-7-carboxylate

Database IDs

• CAS Number: 236406-61-4
• MDL Number: MFCD07779071
• PubChem SID: 162030972
• PubChem CID: 23282891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9847409
• LogD (pH = 7.4): -1.8380183
• Log P: 1.255049
• Molar Refractivity: 67.1754 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): 2.253

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%