4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid

C16H18F3NO5 — CID 91779540

IUPAC4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
SMILESO=C(CCC(F)(F)F)N[C@@H]1CCOC[C@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18F3NO5/c17-16(18,19)7-5-14(21)20-12-6-8-24-9-13(12)25-11-3-1-10(2-4-11)15(22)23/h1-4,12-13H,5-9H2,(H,20,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyZJFQGAJEQPPXHS-CHWSQXEVSA-N
MW361.32 g/mol
LogP2.38
Rot. Bonds6

About 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid

4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid (PubChem CID 91779540) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
PubChem CID91779540
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
SMILESO=C(CCC(F)(F)F)N[C@@H]1CCOC[C@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18F3NO5/c17-16(18,19)7-5-14(21)20-12-6-8-24-9-13(12)25-11-3-1-10(2-4-11)15(22)23/h1-4,12-13H,5-9H2,(H,20,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyZJFQGAJEQPPXHS-CHWSQXEVSA-N
XLogP2.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
CID 91780513
4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide
CID 91797995
4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91791344
4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91796230
4-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]oxan-3-yl]oxybenzamide
CID 91771131
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
CID 91774592
4-[(3S,4R)-4-[(2-acetamidoacetyl)amino]oxan-3-yl]oxybenzamide
CID 91780929
4-[(3R,4R)-3-[[2-(methanesulfonamido)acetyl]amino]oxan-4-yl]oxybenzoic acid
CID 91765912
4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide
CID 91781430
4-[(3S,4R)-4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]oxan-3-yl]oxybenzamide
CID 91787674
4-[(3R,4R)-3-[(2-pyridin-2-ylacetyl)amino]oxan-4-yl]oxybenzoic acid
CID 91782980
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]morpholine-4-carboxamide
CID 91785022

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid?
The IUPAC name of 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid (CID 91779540) is 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid is O=C(CCC(F)(F)F)N[C@@H]1CCOC[C@H]1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid?
The InChIKey is ZJFQGAJEQPPXHS-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18F3NO5/c17-16(18,19)7-5-14(21)20-12-6-8-24-9-13(12)25-11-3-1-10(2-4-11)15(22)23/h1-4,12-13H,5-9H2,(H,20,21)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid?
4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid has a molecular weight of 361.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid is sourced from PubChem (CID 91779540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).