3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C9H9F2N3O2 — CID 142475908

IUPAC3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C9H9F2N3O2/c10-6-3-12-8(13-4-6)14-2-1-9(11,5-14)7(15)16/h3-4H,1-2,5H2,(H,15,16)
InChIKeyWREFWCGNUVHFCH-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.62
Rot. Bonds2

About 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 142475908) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID142475908
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C9H9F2N3O2/c10-6-3-12-8(13-4-6)14-2-1-9(11,5-14)7(15)16/h3-4H,1-2,5H2,(H,15,16)
InChIKeyWREFWCGNUVHFCH-UHFFFAOYSA-N
XLogP0.62
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 142475908) is 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1(F)CCN(c2ncc(F)cn2)C1.
What is the InChIKey of 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WREFWCGNUVHFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c10-6-3-12-8(13-4-6)14-2-1-9(11,5-14)7(15)16/h3-4H,1-2,5H2,(H,15,16).
What are the key properties of 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 229.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142475908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).