methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

C16H19F3N2O3 — CID 16759644

IUPACmethyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C16H19F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-9,12-13H,4H2,1-3H3,(H,20,23)/t9-,12+,13?/m1/s1
InChIKeyBBVMYESZGOBBFS-QDIMTWPYSA-N
MW344.33 g/mol
LogP2.97
Rot. Bonds3

About methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 16759644) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID16759644
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Namemethyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C16H19F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-9,12-13H,4H2,1-3H3,(H,20,23)/t9-,12+,13?/m1/s1
InChIKeyBBVMYESZGOBBFS-QDIMTWPYSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 16759644) is methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is CCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is BBVMYESZGOBBFS-QDIMTWPYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-9,12-13H,4H2,1-3H3,(H,20,23)/t9-,12+,13?/m1/s1.
What are the key properties of methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).