acetic acid 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate

• ChemBase ID: 288513
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: CC(=O)O.O=C(OC1CN(C(c2ccccc2)c2ccccc2)C1)CC(=N)N
• Canonical SMILES: O=C(CC(=N)N)OC1CN(C1)C(c1ccccc1)c1ccccc1.CC(=O)O
• InChI: InChI=1S/C19H21N3O2.C2H4O2/c20-17(21)11-18(23)24-16-12-22(13-16)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2(3)4/h1-10,16,19H,11-13H2,(H3,20,21);1H3,(H,3,4)
• InChIKey: DCGRISOXIFQLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate
• IUPAC Traditional name: acetic acid 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate
• Synonyms: 1-Benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate

Database IDs

• CAS Number: 170749-59-4
• PubChem SID: 180674044
• PubChem CID: 45358292

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81086016
• LogD (pH = 7.4): 0.08231472
• Log P: 2.4932623
• Molar Refractivity: 102.7889 cm^3
• Polarizability: 36.234028 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%