2-(1-benzofuran-2-yl)-2-(3-{[(tert-butoxy)carbonyl]amino}azetidin-1-yl)acetic acid

• ChemBase ID: 812065
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: C(C(=O)O)(N1CC(C1)NC(=O)OC(C)(C)C)c1oc2c(c1)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)NC1CN(C1)C(c1cc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)19-12-9-20(10-12)15(16(21)22)14-8-11-6-4-5-7-13(11)24-14/h4-8,12,15H,9-10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: JDYBRWVTIJBDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-(3-{[(tert-butoxy)carbonyl]amino}azetidin-1-yl)acetic acid
• IUPAC Traditional name: 1-benzofuran-2-yl({3-[(tert-butoxycarbonyl)amino]azetidin-1-yl})acetic acid
• Synonyms: BENZOFURAN-2-YL-(3-N-BOC-AMINO-AZETIDIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 885275-29-6

CALCULATED PROPERTIES

• Acid pKa: 3.1246073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62414724
• LogD (pH = 7.4): -0.83154
• Log P: 0.9087722
• Molar Refractivity: 89.6732 cm^3
• Polarizability: 36.342 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%