methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C12H12FNO3 — CID 11053670

IUPACmethyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1COC(c2ccc(F)c(C)c2)=N1
InChIInChI=1S/C12H12FNO3/c1-7-5-8(3-4-9(7)13)11-14-10(6-17-11)12(15)16-2/h3-5,10H,6H2,1-2H3/t10-/m1/s1
InChIKeyRVVIGLKKOLMGRG-SNVBAGLBSA-N
MW237.23 g/mol
LogP1.45
Rot. Bonds2

About methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11053670) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID11053670
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1COC(c2ccc(F)c(C)c2)=N1
InChIInChI=1S/C12H12FNO3/c1-7-5-8(3-4-9(7)13)11-14-10(6-17-11)12(15)16-2/h3-5,10H,6H2,1-2H3/t10-/m1/s1
InChIKeyRVVIGLKKOLMGRG-SNVBAGLBSA-N
XLogP1.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
LpxC Inhibitor, L3
CID 10889961
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
2-(4-fluoro-3-propylphenyl)-N-hydroxy-4,5-dihydrooxazole-4-carboxamide
CID 44336325
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
4-(Ethoxymethylene)-2-(4-fluorophenyl)-1,3-oxazolin-5-one
CID 6531488
2-(4-fluoro-3-methylphenyl)-N-hydroxy-4,5-dihydrooxazole-4-carboxamide
CID 44336221
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11053670) is methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1COC(c2ccc(F)c(C)c2)=N1.
What is the InChIKey of methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is RVVIGLKKOLMGRG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-7-5-8(3-4-9(7)13)11-14-10(6-17-11)12(15)16-2/h3-5,10H,6H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-(4-fluoro-3-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11053670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).