3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C14H19FN2O4 — CID 119259696

IUPAC3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)on1
InChIInChI=1S/C14H19FN2O4/c1-3-9(4-2)10-7-11(21-16-10)12(18)17-6-5-14(15,8-17)13(19)20/h7,9H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyUENJBYVQLWHCMD-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.22
Rot. Bonds5

About 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119259696) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119259696
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)on1
InChIInChI=1S/C14H19FN2O4/c1-3-9(4-2)10-7-11(21-16-10)12(18)17-6-5-14(15,8-17)13(19)20/h7,9H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyUENJBYVQLWHCMD-UHFFFAOYSA-N
XLogP2.22
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119259696) is 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CCC(CC)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)on1.
What is the InChIKey of 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UENJBYVQLWHCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-3-9(4-2)10-7-11(21-16-10)12(18)17-6-5-14(15,8-17)13(19)20/h7,9H,3-6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 298.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).