benzyl 1-oxa-5-azaspiro[2.3]hexane-5-carboxylate

• ChemBase ID: 65411
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1N(CC21OC2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CC2(C1)OC2)OCc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11(13-7-12(8-13)9-16-12)15-6-10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: YRLVOLHADPETMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1-oxa-5-azaspiro[2.3]hexane-5-carboxylate
• IUPAC Traditional name: benzyl 1-oxa-5-azaspiro[2.3]hexane-5-carboxylate
• Synonyms: 1-Oxa-5-azaspiro[2.3]hexane-5-carboxylic acid phenylmethyl ester

Database IDs

• CAS Number: 934664-22-9
• MDL Number: MFCD19443903
• PubChem SID: 162031150
• PubChem CID: 59469222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3543384
• LogD (pH = 7.4): 1.3543384
• Log P: 1.3543384
• Molar Refractivity: 57.1608 cm^3
• Polarizability: 22.528519 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%