5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate

C14H14FNO6 — CID 24786342

IUPAC5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1O[N+]([O-])=C(C(=O)OC)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H14FNO6/c1-3-21-14(18)12-10(8-4-6-9(15)7-5-8)11(13(17)20-2)16(19)22-12/h4-7,10,12H,3H2,1-2H3/t10-,12-/m1/s1
InChIKeyJNHNMSFKSHTPCR-ZYHUDNBSSA-N
MW311.27 g/mol
LogP0.91
Rot. Bonds4

About 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate (PubChem CID 24786342) has the molecular formula C14H14FNO6 and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
PubChem CID24786342
Molecular FormulaC14H14FNO6
Molecular Weight311.27 g/mol
Exact Mass311.08
IUPAC Name5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1O[N+]([O-])=C(C(=O)OC)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H14FNO6/c1-3-21-14(18)12-10(8-4-6-9(15)7-5-8)11(13(17)20-2)16(19)22-12/h4-7,10,12H,3H2,1-2H3/t10-,12-/m1/s1
InChIKeyJNHNMSFKSHTPCR-ZYHUDNBSSA-N
XLogP0.91
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 131847519
tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
CID 154718888
tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
CID 154718889
Ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 164681499
Dimethyl 4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
CID 435853
5-(4-Fluoro-benzyl)-4,5-dihydro-isoxazole-3-carboxylic acid ethyl ester
CID 57429669
methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 15395158
ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate
CID 134854788
ethyl (4R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
CID 135029173
methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 162414699
methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 10914984
dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
CID 13185222

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate (CID 24786342) is 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate is CCOC(=O)[C@@H]1O[N+]([O-])=C(C(=O)OC)[C@H]1c1ccc(F)cc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
The InChIKey is JNHNMSFKSHTPCR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H14FNO6/c1-3-21-14(18)12-10(8-4-6-9(15)7-5-8)11(13(17)20-2)16(19)22-12/h4-7,10,12H,3H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate has a molecular weight of 311.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate is sourced from PubChem (CID 24786342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).