4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid

C17H17FN2O4 — CID 91792650

IUPAC4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(O[C@@H]2CCOC[C@H]2Nc2ccncc2F)cc1
InChIInChI=1S/C17H17FN2O4/c18-13-9-19-7-5-14(13)20-15-10-23-8-6-16(15)24-12-3-1-11(2-4-12)17(21)22/h1-5,7,9,15-16H,6,8,10H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyUPSXECFXSOYJKA-HZPDHXFCSA-N
MW332.33 g/mol
LogP2.57
Rot. Bonds5

About 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid

4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid (PubChem CID 91792650) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid
PubChem CID91792650
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(O[C@@H]2CCOC[C@H]2Nc2ccncc2F)cc1
InChIInChI=1S/C17H17FN2O4/c18-13-9-19-7-5-14(13)20-15-10-23-8-6-16(15)24-12-3-1-11(2-4-12)17(21)22/h1-5,7,9,15-16H,6,8,10H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyUPSXECFXSOYJKA-HZPDHXFCSA-N
XLogP2.57
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-N-[(3R,4R)-4-pyridin-2-yloxyoxan-3-yl]pyridin-4-amine
CID 91765729
4-[(3R,4R)-3-[(2-pyridin-2-ylacetyl)amino]oxan-4-yl]oxybenzoic acid
CID 91782980
4-[(3R,4R)-3-[[2-(methanesulfonamido)acetyl]amino]oxan-4-yl]oxybenzoic acid
CID 91765912
4-[(3R,4R)-3-(1,3-thiazole-4-carbonylamino)oxan-4-yl]oxybenzoic acid
CID 91783137
4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
CID 91779540
4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid
CID 91788278
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91791344
4-[(3R,4R)-3-[(2-amino-6-methoxypyrimidin-4-yl)amino]oxan-4-yl]oxybenzamide
CID 91773651
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
CID 91774592
4-[3-[[2-(dimethylamino)acetyl]amino]oxan-4-yl]oxybenzamide
CID 156608507
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]pyridazine-4-carboxamide
CID 91788390

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid?
The IUPAC name of 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid (CID 91792650) is 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid is O=C(O)c1ccc(O[C@@H]2CCOC[C@H]2Nc2ccncc2F)cc1.
What is the InChIKey of 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid?
The InChIKey is UPSXECFXSOYJKA-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17FN2O4/c18-13-9-19-7-5-14(13)20-15-10-23-8-6-16(15)24-12-3-1-11(2-4-12)17(21)22/h1-5,7,9,15-16H,6,8,10H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid?
4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid has a molecular weight of 332.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid is sourced from PubChem (CID 91792650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).