tert-butyl 3-(3-aminoazetidin-1-yl)azetidine-1-carboxylate

• ChemBase ID: 797094
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C1(CN(C1)C1CN(C1)C(=O)OC(C)(C)C)N
• Canonical SMILES: NC1CN(C1)C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-6-9(7-14)13-4-8(12)5-13/h8-9H,4-7,12H2,1-3H3
• InChIKey: JMLRKNIOMIWIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-aminoazetidin-1-yl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-aminoazetidin-1-yl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-aMino-[1,3'-biazetidine]-1'-carboxylate

Database IDs

• CAS Number: 1026796-77-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8174105
• LogD (pH = 7.4): -1.5047867
• Log P: 0.08845955
• Molar Refractivity: 61.0598 cm^3
• Polarizability: 24.498173 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%