benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate

C32H28N2O7 — CID 14306046

About benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate

benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate (PubChem CID 14306046) has the molecular formula C32H28N2O7 and a molecular weight of 552.58 g/mol. Its IUPAC name is benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate.

Molecular Properties

• Compound Name: benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate
• PubChem CID: 14306046
• Molecular Formula: C32H28N2O7
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.19
• IUPAC Name: benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate
• SMILES: CC1(C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2/C=C/c2ccccc2)OCCO1
• InChI: InChI=1S/C32H28N2O7/c1-32(40-18-19-41-32)27(31(38)39-20-22-12-6-3-7-13-22)33-25(17-16-21-10-4-2-5-11-21)26(30(33)37)34-28(35)23-14-8-9-15-24(23)29(34)36/h2-17,25-27H,18-20H2,1H3/b17-16+/t25-,26+,27?/m1/s1
• InChIKey: SNKFDMOTHXLZRN-NIGAPBQJSA-N
• XLogP: 3.45
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate?

The IUPAC name of benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate (CID 14306046) is benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate.

What is the SMILES notation for benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate?

The canonical SMILES for benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate is CC1(C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2/C=C/c2ccccc2)OCCO1.

What is the InChIKey of benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate?

The InChIKey is SNKFDMOTHXLZRN-NIGAPBQJSA-N. The full InChI is InChI=1S/C32H28N2O7/c1-32(40-18-19-41-32)27(31(38)39-20-22-12-6-3-7-13-22)33-25(17-16-21-10-4-2-5-11-21)26(30(33)37)34-28(35)23-14-8-9-15-24(23)29(34)36/h2-17,25-27H,18-20H2,1H3/b17-16+/t25-,26+,27?/m1/s1.

What are the key properties of benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate?

benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate has a molecular weight of 552.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate is sourced from PubChem (CID 14306046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).