2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid

C14H15BrN2O4 — CID 119225559

IUPAC2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCN(c2ccccc2Br)C1=O)C(=O)O
InChIInChI=1S/C14H15BrN2O4/c1-8(14(20)21)16-12(18)9-6-7-17(13(9)19)11-5-3-2-4-10(11)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)(H,20,21)
InChIKeyCVVMONNGFFKQJC-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.39
Rot. Bonds4

About 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid

2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119225559) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119225559
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCN(c2ccccc2Br)C1=O)C(=O)O
InChIInChI=1S/C14H15BrN2O4/c1-8(14(20)21)16-12(18)9-6-7-17(13(9)19)11-5-3-2-4-10(11)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)(H,20,21)
InChIKeyCVVMONNGFFKQJC-UHFFFAOYSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 119225559) is 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid is CC(NC(=O)C1CCN(c2ccccc2Br)C1=O)C(=O)O.
What is the InChIKey of 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is CVVMONNGFFKQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-8(14(20)21)16-12(18)9-6-7-17(13(9)19)11-5-3-2-4-10(11)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 355.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119225559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).