ethyl 6-{[(tert-butoxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylate

• ChemBase ID: 65325
• Molecular Formular: C15H25NO4
• Molecular Mass: 283.3633
• Monoisotopic Mass: 283.17835829
• SMILES: C12(CC(C1)C(=O)OCC)CC(C2)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CC2(C1)CC(C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25NO4/c1-5-19-12(17)10-6-15(7-10)8-11(9-15)16-13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,18)
• InChIKey: WAMGAEMXOSKKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-{[(tert-butoxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: ethyl 6-[(tert-butoxycarbonyl)amino]spiro[3.3]heptane-2-carboxylate
• Synonyms: 6-[(tert-Butoxycarbonyl)amino]spiro[3.3]-heptane-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 1272412-66-4
• MDL Number: MFCD17016158
• PubChem SID: 162031064
• PubChem CID: 56776983

CALCULATED PROPERTIES

• Acid pKa: 15.020994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0701272
• LogD (pH = 7.4): 2.0701272
• Log P: 2.0701272
• Molar Refractivity: 74.1841 cm^3
• Polarizability: 29.603575 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%