ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C13H15F3N2O5 — CID 7111886

IUPACethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c1-3-22-10(19)8-9(7-5-4-6(2)23-7)17-11(20)18-12(8,21)13(14,15)16/h4-5,8-9,21H,3H2,1-2H3,(H2,17,18,20)/t8-,9+,12-/m1/s1
InChIKeyUWOHORAGMGQHGO-VDDIYKPWSA-N
MW336.27 g/mol
LogP1.37
Rot. Bonds3

About ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 7111886) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID7111886
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Nameethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c1-3-22-10(19)8-9(7-5-4-6(2)23-7)17-11(20)18-12(8,21)13(14,15)16/h4-5,8-9,21H,3H2,1-2H3,(H2,17,18,20)/t8-,9+,12-/m1/s1
InChIKeyUWOHORAGMGQHGO-VDDIYKPWSA-N
XLogP1.37
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51400698
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 132839215
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7112549
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 7832478
ethyl (4S,5R,6S)-6-(2-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 98734105
ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7721868
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
ethyl (4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6552867
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584
ethyl (4R,5R,6S)-6-(3-bromophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7220992

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 7111886) is ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is UWOHORAGMGQHGO-VDDIYKPWSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c1-3-22-10(19)8-9(7-5-4-6(2)23-7)17-11(20)18-12(8,21)13(14,15)16/h4-5,8-9,21H,3H2,1-2H3,(H2,17,18,20)/t8-,9+,12-/m1/s1.
What are the key properties of ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 336.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 7111886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).