methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C12H10F3NO3 — CID 53377456

IUPACmethyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-4-2-3-5-8(7)12(13,14)15/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyVSIJMJFFSWSZGH-VIFPVBQESA-N
MW273.21 g/mol
LogP2.02
Rot. Bonds2

About methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 53377456) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID53377456
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-4-2-3-5-8(7)12(13,14)15/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyVSIJMJFFSWSZGH-VIFPVBQESA-N
XLogP2.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 53377456) is methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1.
What is the InChIKey of methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is VSIJMJFFSWSZGH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-4-2-3-5-8(7)12(13,14)15/h2-5,9H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 273.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 53377456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).