tert-butyl 3-(1-hydroxyethyl)azetidine-1-carboxylate

• ChemBase ID: 63317
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: O(C(=O)N1CC(C(O)C)C1)C(C)(C)C
• Canonical SMILES: CC(C1CN(C1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H19NO3/c1-7(12)8-5-11(6-8)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3
• InChIKey: FOEGASXWOTWMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1-hydroxyethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1-hydroxyethyl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate

Database IDs

• CAS Number: 152537-03-6
• MDL Number: MFCD17015912
• PubChem SID: 162029056
• PubChem CID: 58348207

CALCULATED PROPERTIES

• Acid pKa: 15.187631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6990485
• LogD (pH = 7.4): 0.6990485
• Log P: 0.6990485
• Molar Refractivity: 52.988 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%