methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate

C13H12F3NO3 — CID 134966815

IUPACmethyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2OC(C)=N[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-7-17-11(13(14,15)16)10(20-7)8-3-5-9(6-4-8)12(18)19-2/h3-6,10-11H,1-2H3/t10-,11+/m1/s1
InChIKeyXSOUXNHWBGZIDT-MNOVXSKESA-N
MW287.24 g/mol
LogP2.89
Rot. Bonds2

About methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate

methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate (PubChem CID 134966815) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
PubChem CID134966815
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2OC(C)=N[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-7-17-11(13(14,15)16)10(20-7)8-3-5-9(6-4-8)12(18)19-2/h3-6,10-11H,1-2H3/t10-,11+/m1/s1
InChIKeyXSOUXNHWBGZIDT-MNOVXSKESA-N
XLogP2.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate with MolForge

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Related Compounds

Methyl 4-(2-amino-1,1-difluoroethyl)benzoate hydrochloride
CID 154868590
Methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
CID 134960292
Methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate
CID 101417790
Methyl 4-(4,5-dihydrooxazol-2-yl)benzoate
CID 10703416
Dimethylaminoethylbenzoate,P-trifluoromethyl
CID 10539319
1-[4-[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]ethanone
CID 56975539
cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone
CID 58631101
1-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]ethanone
CID 58631144
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid
CID 59154844
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 59154848
methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate
CID 59155129
Methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate
CID 63896435

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate?
The IUPAC name of methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate (CID 134966815) is methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate is COC(=O)c1ccc([C@H]2OC(C)=N[C@@H]2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate?
The InChIKey is XSOUXNHWBGZIDT-MNOVXSKESA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-7-17-11(13(14,15)16)10(20-7)8-3-5-9(6-4-8)12(18)19-2/h3-6,10-11H,1-2H3/t10-,11+/m1/s1.
What are the key properties of methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate?
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate has a molecular weight of 287.24 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate is sourced from PubChem (CID 134966815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).