2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C15H16F2N2O4 — CID 2429272

IUPAC2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(F)cc2F)[C@H]1C(=O)OCCOC
InChIInChI=1S/C15H16F2N2O4/c1-8-12(14(20)23-6-5-22-2)13(19-15(21)18-8)10-4-3-9(16)7-11(10)17/h3-4,7,12-13H,1,5-6H2,2H3,(H2,18,19,21)/t12-,13-/m0/s1
InChIKeyBWWABMBYWPICJN-STQMWFEESA-N
MW326.30 g/mol
LogP1.64
Rot. Bonds5

About 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2429272) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2429272
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Name2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(F)cc2F)[C@H]1C(=O)OCCOC
InChIInChI=1S/C15H16F2N2O4/c1-8-12(14(20)23-6-5-22-2)13(19-15(21)18-8)10-4-3-9(16)7-11(10)17/h3-4,7,12-13H,1,5-6H2,2H3,(H2,18,19,21)/t12-,13-/m0/s1
InChIKeyBWWABMBYWPICJN-STQMWFEESA-N
XLogP1.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2429272) is 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@@H](c2ccc(F)cc2F)[C@H]1C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is BWWABMBYWPICJN-STQMWFEESA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-8-12(14(20)23-6-5-22-2)13(19-15(21)18-8)10-4-3-9(16)7-11(10)17/h3-4,7,12-13H,1,5-6H2,2H3,(H2,18,19,21)/t12-,13-/m0/s1.
What are the key properties of 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2429272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).