tert-butyl 3-ethynylazetidine-1-carboxylate

• ChemBase ID: 63485
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: O(C(=O)N1CC(C1)C#C)C(C)(C)C
• Canonical SMILES: C#CC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO2/c1-5-8-6-11(7-8)9(12)13-10(2,3)4/h1,8H,6-7H2,2-4H3
• InChIKey: UENGYBYGCXKNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-ethynylazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-ethynylazetidine-1-carboxylate
• Synonyms: tert-Butyl 3-ethynylazetidine-1-carboxylate

Database IDs

• CAS Number: 287193-01-5
• MDL Number: MFCD17016080
• PubChem SID: 162029224
• PubChem CID: 54349237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0954869
• LogD (pH = 7.4): 1.0954869
• Log P: 1.0954869
• Molar Refractivity: 50.0639 cm^3
• Polarizability: 19.234175 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%