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

C14H13F3N2O3 — CID 2126819

IUPACmethyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(C(F)(F)F)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C14H13F3N2O3/c1-7-10(12(20)22-2)11(19-13(21)18-7)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-11H,1H2,2H3,(H2,18,19,21)/t10-,11?/m1/s1
InChIKeyKWAUUNCSYPQMRJ-NFJWQWPMSA-N
MW314.26 g/mol
LogP2.36
Rot. Bonds2

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

methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 2126819) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID2126819
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Namemethyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(C(F)(F)F)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C14H13F3N2O3/c1-7-10(12(20)22-2)11(19-13(21)18-7)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-11H,1H2,2H3,(H2,18,19,21)/t10-,11?/m1/s1
InChIKeyKWAUUNCSYPQMRJ-NFJWQWPMSA-N
XLogP2.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl 4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 4157025
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4742943
methyl (4S,5R)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2404888
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2213953
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170179
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 2126819) is methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(C(F)(F)F)cc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is KWAUUNCSYPQMRJ-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-7-10(12(20)22-2)11(19-13(21)18-7)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-11H,1H2,2H3,(H2,18,19,21)/t10-,11?/m1/s1.
What are the key properties of methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2126819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).