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

C17H21F3N2O4 — CID 16759628

IUPACmethyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H21F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,21,24)/t10-,13+,14?/m1/s1
InChIKeyRSVJFSYTDHCFMC-KDICNWRVSA-N
MW374.36 g/mol
LogP2.60
Rot. Bonds5

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

methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 16759628) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID16759628
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Namemethyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H21F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,21,24)/t10-,13+,14?/m1/s1
InChIKeyRSVJFSYTDHCFMC-KDICNWRVSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 16759628) is methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is COCCN1C(=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-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is RSVJFSYTDHCFMC-KDICNWRVSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,21,24)/t10-,13+,14?/m1/s1.
What are the key properties of methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).