tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 65235
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C12(CNCCC1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCNC2)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-9-6-14(7-10-16)5-4-8-15-11-14/h15H,4-11H2,1-3H3
• InChIKey: QDWTYWWOUAIWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: 2,9-Diazaspiro[5.5]undecane-9-carboxylic acid tert-butyl ester; tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate

Database IDs

• CAS Number: 1023595-19-8
• MDL Number: MFCD10700117
• PubChem SID: 162030974
• PubChem CID: 46912008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6791184
• LogD (pH = 7.4): -1.0372697
• Log P: 1.5437101
• Molar Refractivity: 71.9304 cm^3
• Polarizability: 28.48516 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%