tert-butyl 1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate

• ChemBase ID: 61540
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: N1CC=CCC21CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)NCC=CC2)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O2/c1-13(2,3)18-12(17)16-10-7-14(8-11-16)6-4-5-9-15-14/h4-5,15H,6-11H2,1-3H3
• InChIKey: GPGWVGSYQALOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
• IUPAC Traditional name: tert-butyl 1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
• Synonyms: tert-Butyl 1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate; 1,9-Diazaspiro[5.5]undec-3-ene, N9-BOC protected; tert-Butyl 1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate

Database IDs

• MDL Number: MFCD09998744
• PubChem SID: 162027281
• PubChem CID: 44118857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9149101
• LogD (pH = 7.4): -1.1856034
• Log P: 1.3021934
• Molar Refractivity: 72.8391 cm^3
• Polarizability: 28.242788 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false