tert-butyl 2-azaspiro[3.3]heptane-2-carboxylate

• ChemBase ID: 65215
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: C12(CN(C1)C(=O)OC(C)(C)C)CCC2
• Canonical SMILES: O=C(N1CC2(C1)CCC2)OC(C)(C)C
• InChI: InChI=1S/C11H19NO2/c1-10(2,3)14-9(13)12-7-11(8-12)5-4-6-11/h4-8H2,1-3H3
• InChIKey: URTIXDXQQGKKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-azaspiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 2-azaspiro[3.3]heptane-2-carboxylate
• Synonyms: 2-Azaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1259489-92-3
• MDL Number: MFCD18325169
• PubChem SID: 162030954
• PubChem CID: 56962130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9312673
• LogD (pH = 7.4): 1.9312673
• Log P: 1.9312673
• Molar Refractivity: 54.143 cm^3
• Polarizability: 21.440134 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%