1-benzyl 2-tert-butyl (2S)-azetidine-1,2-dicarboxylate

• ChemBase ID: 163219
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: [C@H]1(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC[C@H]1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-14(18)13-9-10-17(13)15(19)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
• InChIKey: KGDVYAKZFWXQFT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-tert-butyl (2S)-azetidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-tert-butyl (2S)-azetidine-1,2-dicarboxylate
• Synonyms: (S)-1,2-Azetidinedicarboxylic Acid 2-(1,1-Dimethylethyl) 1-(Phenylmethyl) Ester; tert-Butyl-L-N-benzyloxycarbonylazetidine-2-carboxylate

Database IDs

• CAS Number: 153704-88-2
• PubChem SID: 162257354
• PubChem CID: 10989947

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.539056
• LogD (pH = 7.4): 2.539056
• Log P: 2.539056
• Molar Refractivity: 77.7965 cm^3
• Polarizability: 30.693327 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexanes
• Apperance: Yellow Oil