tert-butyl 3-oxo-hexahydro-1H-[1,3]oxazolo[3,4-a]piperazine-7-carboxylate

• ChemBase ID: 235742
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: N12C(=O)OCC1CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCN2C(C1)COC2=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O4/c1-11(2,3)17-9(14)12-4-5-13-8(6-12)7-16-10(13)15/h8H,4-7H2,1-3H3
• InChIKey: VLZMZZGTQZIUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-hexahydro-1H-[1,3]oxazolo[3,4-a]piperazine-7-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-tetrahydro-1H-[1,3]oxazolo[3,4-a]piperazine-7-carboxylate
• Synonyms: tert-butyl 1-oxo-hexahydro-1H-[1,3]oxazolo[3,4-a]piperazine-5-carboxylate

Database IDs

• MDL Number: MFCD11878463
• PubChem SID: 164291652
• PubChem CID: 59671544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.67186177
• LogD (pH = 7.4): 0.67186177
• Log P: 0.67186177
• Molar Refractivity: 59.3346 cm^3
• Polarizability: 23.448961 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%