methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate

C15H13F3N2O4 — CID 66980984

IUPACmethyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)OC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C15H13F3N2O4/c1-7-10(5-4-9(6-19)11(7)15(16,17)18)20-12(13(21)23-3)8(2)24-14(20)22/h4-5,8,12H,1-3H3/t8-,12+/m0/s1
InChIKeyGECURNGHOADLQU-QPUJVOFHSA-N
MW342.27 g/mol
LogP2.77
Rot. Bonds2

About methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate

methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 66980984) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID66980984
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Namemethyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)OC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C15H13F3N2O4/c1-7-10(5-4-9(6-19)11(7)15(16,17)18)20-12(13(21)23-3)8(2)24-14(20)22/h4-5,8,12H,1-3H3/t8-,12+/m0/s1
InChIKeyGECURNGHOADLQU-QPUJVOFHSA-N
XLogP2.77
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate (CID 66980984) is methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)[C@H]1[C@H](C)OC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1C.
What is the InChIKey of methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is GECURNGHOADLQU-QPUJVOFHSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-7-10(5-4-9(6-19)11(7)15(16,17)18)20-12(13(21)23-3)8(2)24-14(20)22/h4-5,8,12H,1-3H3/t8-,12+/m0/s1.
What are the key properties of methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate?
methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 342.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 66980984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).