tert-butyl 1,4-diazaspiro[5.5]undecane-4-carboxylate

• ChemBase ID: 283205
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C(=O)(N1CC2(NCC1)CCCCC2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC2(C1)CCCCC2)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-10-9-15-14(11-16)7-5-4-6-8-14/h15H,4-11H2,1-3H3
• InChIKey: RZBXFLAQZAJBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,4-diazaspiro[5.5]undecane-4-carboxylate
• IUPAC Traditional name: tert-butyl 1,4-diazaspiro[5.5]undecane-4-carboxylate
• Synonyms: tert-butyl 1,4-diazaspiro[5.5]undecane-4-carboxylate; 1,4-DIAZA-SPIRO[5.5]UNDECANE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886766-44-5
• MDL Number: MFCD08685937
• PubChem SID: 180668736
• PubChem CID: 54595675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32990444
• LogD (pH = 7.4): 1.3971293
• Log P: 2.2774255
• Molar Refractivity: 71.3477 cm^3
• Polarizability: 28.48516 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.556

Product Information

• Purity: 95%; 98%