tert-butyl 1,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase ID: 65232
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C1CCC2(N1)CCCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC2(C1)CCCN2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-9-5-7-13(10-15)6-4-8-14-13/h14H,4-10H2,1-3H3
• InChIKey: PDFULYHFVRJQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1,7-diazaspiro[4.5]decane-7-carboxylate
• Synonyms: 1,7-Diazaspiro[4.5]decane-7-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 939793-21-2
• MDL Number: MFCD08752633
• PubChem SID: 162030971
• PubChem CID: 42614152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7165585
• LogD (pH = 7.4): -1.462726
• Log P: 1.5210419
• Molar Refractivity: 67.0547 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%