(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid

C12H13FO3 — CID 178190203

IUPAC(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@H]1COCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C12H13FO3/c13-9-3-1-2-8(6-9)10-4-5-16-7-11(10)12(14)15/h1-3,6,10-11H,4-5,7H2,(H,14,15)/t10-,11-/m0/s1
InChIKeyYKOUWHMHWYLTEM-QWRGUYRKSA-N
MW224.23 g/mol
LogP2.03
Rot. Bonds2

About (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid

(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid (PubChem CID 178190203) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid
PubChem CID178190203
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@H]1COCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C12H13FO3/c13-9-3-1-2-8(6-9)10-4-5-16-7-11(10)12(14)15/h1-3,6,10-11H,4-5,7H2,(H,14,15)/t10-,11-/m0/s1
InChIKeyYKOUWHMHWYLTEM-QWRGUYRKSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methoxyphenyl)oxane-3-carboxylic acid
CID 84798102
4-(3-fluorophenyl)oxan-3-amine
CID 84773511
(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid
CID 68541435
4-(4-methylphenyl)oxane-3-carboxylic acid
CID 84787423
3-[[2-(3-fluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212400
3-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83642665
4-(3-fluorophenyl)-2-oxooxolane-3-carboxylic acid
CID 119054767
(2S,3R)-3-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 129366137
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
(2R,3S)-3-(3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 97001038
2-(3-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 102547443
2-(3-fluorophenyl)azetidine-3-carboxylic acid
CID 105448727

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid (CID 178190203) is (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid is O=C(O)[C@H]1COCC[C@H]1c1cccc(F)c1.
What is the InChIKey of (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid?
The InChIKey is YKOUWHMHWYLTEM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13FO3/c13-9-3-1-2-8(6-9)10-4-5-16-7-11(10)12(14)15/h1-3,6,10-11H,4-5,7H2,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid?
(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid has a molecular weight of 224.23 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid is sourced from PubChem (CID 178190203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).