4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid

C16H17BrFNO5 — CID 138681475

IUPAC4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CC(c2cc(Br)ccc2F)CN1C(=O)O
InChIInChI=1S/C16H17BrFNO5/c1-2-24-15(21)7-14(20)13-5-9(8-19(13)16(22)23)11-6-10(17)3-4-12(11)18/h3-4,6,9,13H,2,5,7-8H2,1H3,(H,22,23)
InChIKeyWJDCDXKMCVCQSZ-UHFFFAOYSA-N
MW402.22 g/mol
LogP2.95
Rot. Bonds5

About 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid

4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid (PubChem CID 138681475) has the molecular formula C16H17BrFNO5 and a molecular weight of 402.22 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
PubChem CID138681475
Molecular FormulaC16H17BrFNO5
Molecular Weight402.22 g/mol
Exact Mass401.03
IUPAC Name4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CC(c2cc(Br)ccc2F)CN1C(=O)O
InChIInChI=1S/C16H17BrFNO5/c1-2-24-15(21)7-14(20)13-5-9(8-19(13)16(22)23)11-6-10(17)3-4-12(11)18/h3-4,6,9,13H,2,5,7-8H2,1H3,(H,22,23)
InChIKeyWJDCDXKMCVCQSZ-UHFFFAOYSA-N
XLogP2.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid (CID 138681475) is 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid is CCOC(=O)CC(=O)C1CC(c2cc(Br)ccc2F)CN1C(=O)O.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is WJDCDXKMCVCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO5/c1-2-24-15(21)7-14(20)13-5-9(8-19(13)16(22)23)11-6-10(17)3-4-12(11)18/h3-4,6,9,13H,2,5,7-8H2,1H3,(H,22,23).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 402.22 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138681475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).