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

C13H12F3NO4 — CID 53377473

IUPACmethyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccc(OC)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C13H12F3NO4/c1-19-10-4-3-7(5-8(10)13(14,15)16)11-17-9(6-21-11)12(18)20-2/h3-5,9H,6H2,1-2H3/t9-/m0/s1
InChIKeyAFXHRBMCYYWENQ-VIFPVBQESA-N
MW303.24 g/mol
LogP2.03
Rot. Bonds3

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

methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 53377473) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID53377473
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Namemethyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccc(OC)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C13H12F3NO4/c1-19-10-4-3-7(5-8(10)13(14,15)16)11-17-9(6-21-11)12(18)20-2/h3-5,9H,6H2,1-2H3/t9-/m0/s1
InChIKeyAFXHRBMCYYWENQ-VIFPVBQESA-N
XLogP2.03
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 53377473) is methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2ccc(OC)c(C(F)(F)F)c2)=N1.
What is the InChIKey of methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is AFXHRBMCYYWENQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-19-10-4-3-7(5-8(10)13(14,15)16)11-17-9(6-21-11)12(18)20-2/h3-5,9H,6H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 303.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 53377473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).