(4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

C29H23N3O9 — CID 18641473

About (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 18641473) has the molecular formula C29H23N3O9 and a molecular weight of 557.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 18641473
• Molecular Formula: C29H23N3O9
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.14
• IUPAC Name: (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: O=C(O[C@@H]1C[C@@H](CC(=O)c2cccc3c2C(=O)NC3=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1
• InChI: InChI=1S/C29H23N3O9/c33-24(22-7-4-8-23-25(22)27(35)30-26(23)34)14-20-13-21(41-28(36)18-5-2-1-3-6-18)15-31(20)29(37)40-16-17-9-11-19(12-10-17)32(38)39/h1-12,20-21H,13-16H2,(H,30,34,35)/t20-,21+/m0/s1
• InChIKey: MRWCVPWZBSMGOB-LEWJYISDSA-N
• XLogP: 3.69
• TPSA: 162.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 18641473) is (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is O=C(O[C@@H]1C[C@@H](CC(=O)c2cccc3c2C(=O)NC3=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is MRWCVPWZBSMGOB-LEWJYISDSA-N. The full InChI is InChI=1S/C29H23N3O9/c33-24(22-7-4-8-23-25(22)27(35)30-26(23)34)14-20-13-21(41-28(36)18-5-2-1-3-6-18)15-31(20)29(37)40-16-17-9-11-19(12-10-17)32(38)39/h1-12,20-21H,13-16H2,(H,30,34,35)/t20-,21+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 557.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18641473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).