3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid

C12H13FO3 — CID 62740795

IUPAC3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)cc2)CCOC1
InChIInChI=1S/C12H13FO3/c13-10-3-1-9(2-4-10)7-12(11(14)15)5-6-16-8-12/h1-4H,5-8H2,(H,14,15)
InChIKeyPDTOIZCUNWSZNL-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.86
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid

3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid (PubChem CID 62740795) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
PubChem CID62740795
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)cc2)CCOC1
InChIInChI=1S/C12H13FO3/c13-10-3-1-9(2-4-10)7-12(11(14)15)5-6-16-8-12/h1-4H,5-8H2,(H,14,15)
InChIKeyPDTOIZCUNWSZNL-UHFFFAOYSA-N
XLogP1.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid (CID 62740795) is 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid is O=C(O)C1(Cc2ccc(F)cc2)CCOC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid?
The InChIKey is PDTOIZCUNWSZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c13-10-3-1-9(2-4-10)7-12(11(14)15)5-6-16-8-12/h1-4H,5-8H2,(H,14,15).
What are the key properties of 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid?
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid has a molecular weight of 224.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62740795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).