tert-butyl 1-amino-7-azaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 65265
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C12(CCC1N)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: NC1CCC21CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-6-13(7-9-15)5-4-10(13)14/h10H,4-9,14H2,1-3H3
• InChIKey: FGWHJPYFWUDBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-amino-7-azaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1-amino-7-azaspiro[3.5]nonane-7-carboxylate
• Synonyms: 1-Amino-7-azaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1100748-84-2
• MDL Number: MFCD17016205
• PubChem SID: 162031004
• PubChem CID: 25212937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8307893
• LogD (pH = 7.4): -1.021517
• Log P: 1.1708969
• Molar Refractivity: 66.826 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%