tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate

• ChemBase ID: 65220
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1CCC2(C1)CCCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC21CNCC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-4-5-12(14)6-7-13-9-12/h13H,4-9H2,1-3H3
• InChIKey: LZBANXJWOBNBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate
• Synonyms: tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate; 1,7-Diazaspiro[4.4]nonane-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 885268-47-3
• MDL Number: MFCD08234442
• PubChem SID: 162030959
• PubChem CID: 42614573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2314577
• LogD (pH = 7.4): -1.882637
• Log P: 1.0036793
• Molar Refractivity: 62.4101 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.88

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%