3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

C13H20FNO4 — CID 119259679

IUPAC3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCC1CCOCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H20FNO4/c14-13(12(17)18)5-6-15(9-13)11(16)2-1-10-3-7-19-8-4-10/h10H,1-9H2,(H,17,18)
InChIKeyAZUHNMWOPGXRPI-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.22
Rot. Bonds4

About 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259679) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119259679
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCC1CCOCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H20FNO4/c14-13(12(17)18)5-6-15(9-13)11(16)2-1-10-3-7-19-8-4-10/h10H,1-9H2,(H,17,18)
InChIKeyAZUHNMWOPGXRPI-UHFFFAOYSA-N
XLogP1.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 119259679) is 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(CCC1CCOCC1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AZUHNMWOPGXRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4/c14-13(12(17)18)5-6-15(9-13)11(16)2-1-10-3-7-19-8-4-10/h10H,1-9H2,(H,17,18).
What are the key properties of 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).