[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C16H17FN2O3 — CID 2170179

IUPAC[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OC/C=C/C
InChIInChI=1S/C16H17FN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h3-8,13-14H,2,9H2,1H3,(H2,18,19,21)/b4-3+/t13-,14+/m1/s1
InChIKeyXBYJBXYXRAERKP-JKWAOEONSA-N
MW304.32 g/mol
LogP2.43
Rot. Bonds4

About [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2170179) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2170179
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OC/C=C/C
InChIInChI=1S/C16H17FN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h3-8,13-14H,2,9H2,1H3,(H2,18,19,21)/b4-3+/t13-,14+/m1/s1
InChIKeyXBYJBXYXRAERKP-JKWAOEONSA-N
XLogP2.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
[(E)-but-2-enyl] (4S,5R)-4-(4-ethoxy-3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252726
2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2429272
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512
cyclohexyl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4172548

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2170179) is [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OC/C=C/C.
What is the InChIKey of [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is XBYJBXYXRAERKP-JKWAOEONSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h3-8,13-14H,2,9H2,1H3,(H2,18,19,21)/b4-3+/t13-,14+/m1/s1.
What are the key properties of [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2170179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).