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

C18H21BrN2O7 — CID 126647080

IUPAC2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(CC(=O)c1ccc([N+](=O)[O-])c(Br)c1)C(=O)O
InChIInChI=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)
InChIKeyVEQSROWSHGUSEH-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.78
Rot. Bonds5

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 Name2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID126647080
Molecular FormulaC18H21BrN2O7
Molecular Weight457.28 g/mol
Exact Mass456.05
IUPAC Name2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(CC(=O)c1ccc([N+](=O)[O-])c(Br)c1)C(=O)O
InChIInChI=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)
InChIKeyVEQSROWSHGUSEH-UHFFFAOYSA-N
XLogP3.78
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).