2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H21BrN2O7 — CID 126647080

About 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 126647080) has the molecular formula C18H21BrN2O7 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 126647080
• Molecular Formula: C18H21BrN2O7
• Molecular Weight: 457.28 g/mol
• Exact Mass: 456.05
• IUPAC Name: 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC1(CC(=O)c1ccc([N+](=O)[O-])c(Br)c1)C(=O)O
• InChI: InChI=1S/C18H21BrN2O7/c1-17(2,3)28-16(25)20-8-4-7-18(20,15(23)24)10-14(22)11-5-6-13(21(26)27)12(19)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,23,24)
• InChIKey: VEQSROWSHGUSEH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.28
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 126647080) is 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1(CC(=O)c1ccc([N+](=O)[O-])c(Br)c1)C(=O)O.

What is the InChIKey of 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VEQSROWSHGUSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O7/c1-17(2,3)28-16(25)20-8-4-7-18(20,15(23)24)10-14(22)11-5-6-13(21(26)27)12(19)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,23,24).

What are the key properties of 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 457.28 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126647080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).