tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate

• ChemBase ID: 61788
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: C1N(CC21CNC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CNC2)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10/h11H,4-7H2,1-3H3
• InChIKey: KVOUHLVOTMOJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
• Synonyms: tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate

Database IDs

• CAS Number: 1041026-70-3
• MDL Number: MFCD11226963
• PubChem SID: 162027527
• PubChem CID: 40151981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9816897
• LogD (pH = 7.4): -2.2225325
• Log P: 0.23315787
• Molar Refractivity: 53.0644 cm^3
• Polarizability: 21.132917 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%; 95+%