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

C11H14FN3O2 — CID 104605918

IUPAC3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C11H14FN3O2/c1-2-11(9(16)17)3-4-15(7-11)10-13-5-8(12)6-14-10/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyGAGHOYCQANQBFV-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.31
Rot. Bonds3

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

3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 104605918) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID104605918
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C11H14FN3O2/c1-2-11(9(16)17)3-4-15(7-11)10-13-5-8(12)6-14-10/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyGAGHOYCQANQBFV-UHFFFAOYSA-N
XLogP1.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 104605918) is 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2ncc(F)cn2)C1.
What is the InChIKey of 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is GAGHOYCQANQBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-2-11(9(16)17)3-4-15(7-11)10-13-5-8(12)6-14-10/h5-6H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104605918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).