5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C12H10Br3NO5 — CID 57408716

IUPAC5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C12H10Br3NO5/c13-7-4(8(14)10(18)11(19)9(7)15)3-16-5(12(20)21)1-2-6(16)17/h5,18-19H,1-3H2,(H,20,21)
InChIKeyLIIDTINFOSWOIX-UHFFFAOYSA-N
MW487.93 g/mol
LogP2.96
Rot. Bonds3

About 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid

5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 57408716) has the molecular formula C12H10Br3NO5 and a molecular weight of 487.93 g/mol. Its IUPAC name is 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID57408716
Molecular FormulaC12H10Br3NO5
Molecular Weight487.93 g/mol
Exact Mass484.81
IUPAC Name5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C12H10Br3NO5/c13-7-4(8(14)10(18)11(19)9(7)15)3-16-5(12(20)21)1-2-6(16)17/h5,18-19H,1-3H2,(H,20,21)
InChIKeyLIIDTINFOSWOIX-UHFFFAOYSA-N
XLogP2.96
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 57408716) is 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(=O)N1Cc1c(Br)c(O)c(O)c(Br)c1Br.
What is the InChIKey of 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LIIDTINFOSWOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br3NO5/c13-7-4(8(14)10(18)11(19)9(7)15)3-16-5(12(20)21)1-2-6(16)17/h5,18-19H,1-3H2,(H,20,21).
What are the key properties of 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 487.93 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57408716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).