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

C15H16ClF3N2O4 — CID 7123599

IUPACethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2Cl)NC(=O)N(C)[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O4/c1-3-25-12(22)10-11(8-6-4-5-7-9(8)16)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)/t10-,11+,14-/m1/s1
InChIKeyZBQYNMGPZCSNQH-UHIISALHSA-N
MW380.75 g/mol
LogP2.47
Rot. Bonds3

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

ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 7123599) has the molecular formula C15H16ClF3N2O4 and a molecular weight of 380.75 g/mol. Its IUPAC name is ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID7123599
Molecular FormulaC15H16ClF3N2O4
Molecular Weight380.75 g/mol
Exact Mass380.08
IUPAC Nameethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2Cl)NC(=O)N(C)[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O4/c1-3-25-12(22)10-11(8-6-4-5-7-9(8)16)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)/t10-,11+,14-/m1/s1
InChIKeyZBQYNMGPZCSNQH-UHIISALHSA-N
XLogP2.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 7123599) is ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2Cl)NC(=O)N(C)[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is ZBQYNMGPZCSNQH-UHIISALHSA-N. The full InChI is InChI=1S/C15H16ClF3N2O4/c1-3-25-12(22)10-11(8-6-4-5-7-9(8)16)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)/t10-,11+,14-/m1/s1.
What are the key properties of ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 380.75 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 7123599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).