tert-butyl 1,6-diazaspiro[3.3]heptane-6-carboxylate

• ChemBase ID: 65346
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1C2(CC1)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CCN2)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-9(2,3)14-8(13)12-6-10(7-12)4-5-11-10/h11H,4-7H2,1-3H3
• InChIKey: WDVOLHDNUMLNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,6-diazaspiro[3.3]heptane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1,6-diazaspiro[3.3]heptane-6-carboxylate
• Synonyms: 3,6-Diazaspiro[3.3]heptane-6-carboxylic acid tert-butyl ester hemioxylate; tert-butyl 1,6-diazaspiro[3.3]heptane-6-carboxylate

Database IDs

• CAS Number: 1272412-72-2
• MDL Number: MFCD18782894; MFCD18782996
• PubChem SID: 162031085
• PubChem CID: 56828077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6676888
• LogD (pH = 7.4): -1.3015234
• Log P: 0.42635682
• Molar Refractivity: 52.9001 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.32

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%