benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate

C30H25N3O8 — CID 67798773

About benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate

benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate (PubChem CID 67798773) has the molecular formula C30H25N3O8 and a molecular weight of 555.54 g/mol. Its IUPAC name is benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate
• PubChem CID: 67798773
• Molecular Formula: C30H25N3O8
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.16
• IUPAC Name: benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate
• SMILES: C[C@@H](O)C(C(=O)OCc1ccccc1)N1C(=O)C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C1C=Cc1ccccc1
• InChI: InChI=1S/C30H25N3O8/c1-18(34)25(30(38)41-17-20-10-6-3-7-11-20)31-24(15-12-19-8-4-2-5-9-19)26(29(31)37)32-27(35)22-14-13-21(33(39)40)16-23(22)28(32)36/h2-16,18,24-26,34H,17H2,1H3/t18-,24?,25?,26?/m1/s1
• InChIKey: JGJSSUHSXDUKFY-HWANQDJQSA-N
• XLogP: 2.98
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate?

The IUPAC name of benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate (CID 67798773) is benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate.

What is the SMILES notation for benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate?

The canonical SMILES for benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate is C[C@@H](O)C(C(=O)OCc1ccccc1)N1C(=O)C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C1C=Cc1ccccc1.

What is the InChIKey of benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate?

The InChIKey is JGJSSUHSXDUKFY-HWANQDJQSA-N. The full InChI is InChI=1S/C30H25N3O8/c1-18(34)25(30(38)41-17-20-10-6-3-7-11-20)31-24(15-12-19-8-4-2-5-9-19)26(29(31)37)32-27(35)22-14-13-21(33(39)40)16-23(22)28(32)36/h2-16,18,24-26,34H,17H2,1H3/t18-,24?,25?,26?/m1/s1.

What are the key properties of benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate?

benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate has a molecular weight of 555.54 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate is sourced from PubChem (CID 67798773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).