1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid

C9H7ClFN3O3 — CID 90459300

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1c1nc(Cl)ncc1F
InChIInChI=1S/C9H7ClFN3O3/c10-9-12-3-4(11)7(13-9)14-5(8(16)17)1-2-6(14)15/h3,5H,1-2H2,(H,16,17)
InChIKeyCAFDCRCJOVLSGK-UHFFFAOYSA-N
MW259.62 g/mol
LogP0.85
Rot. Bonds2

About 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid

1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 90459300) has the molecular formula C9H7ClFN3O3 and a molecular weight of 259.62 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID90459300
Molecular FormulaC9H7ClFN3O3
Molecular Weight259.62 g/mol
Exact Mass259.02
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1c1nc(Cl)ncc1F
InChIInChI=1S/C9H7ClFN3O3/c10-9-12-3-4(11)7(13-9)14-5(8(16)17)1-2-6(14)15/h3,5H,1-2H2,(H,16,17)
InChIKeyCAFDCRCJOVLSGK-UHFFFAOYSA-N
XLogP0.85
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.62
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid (CID 90459300) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid is O=C(O)C1CCC(=O)N1c1nc(Cl)ncc1F.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is CAFDCRCJOVLSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O3/c10-9-12-3-4(11)7(13-9)14-5(8(16)17)1-2-6(14)15/h3,5H,1-2H2,(H,16,17).
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid?
1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 259.62 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90459300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).