4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid

C16H16BrF2NO5 — CID 138680514

IUPAC4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CC(c2c(F)ccc(Br)c2F)CN1C(=O)O
InChIInChI=1S/C16H16BrF2NO5/c1-2-25-13(22)6-12(21)11-5-8(7-20(11)16(23)24)14-10(18)4-3-9(17)15(14)19/h3-4,8,11H,2,5-7H2,1H3,(H,23,24)
InChIKeyQBLWNNUCTCSLLD-UHFFFAOYSA-N
MW420.21 g/mol
LogP3.09
Rot. Bonds5

About 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid

4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid (PubChem CID 138680514) has the molecular formula C16H16BrF2NO5 and a molecular weight of 420.21 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
PubChem CID138680514
Molecular FormulaC16H16BrF2NO5
Molecular Weight420.21 g/mol
Exact Mass419.02
IUPAC Name4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CC(c2c(F)ccc(Br)c2F)CN1C(=O)O
InChIInChI=1S/C16H16BrF2NO5/c1-2-25-13(22)6-12(21)11-5-8(7-20(11)16(23)24)14-10(18)4-3-9(17)15(14)19/h3-4,8,11H,2,5-7H2,1H3,(H,23,24)
InChIKeyQBLWNNUCTCSLLD-UHFFFAOYSA-N
XLogP3.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid (CID 138680514) is 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid is CCOC(=O)CC(=O)C1CC(c2c(F)ccc(Br)c2F)CN1C(=O)O.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is QBLWNNUCTCSLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO5/c1-2-25-13(22)6-12(21)11-5-8(7-20(11)16(23)24)14-10(18)4-3-9(17)15(14)19/h3-4,8,11H,2,5-7H2,1H3,(H,23,24).
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 420.21 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138680514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).