ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate

C14H16F2N2O4 — CID 1491329

IUPACethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)F
InChIInChI=1S/C14H16F2N2O4/c1-2-22-11(19)9-10(8-6-4-3-5-7-8)17-13(20)18-14(9,21)12(15)16/h3-7,9-10,12,21H,2H2,1H3,(H2,17,18,20)/t9-,10-,14-/m0/s1
InChIKeyMVFZOKVEBOKBMW-BHDSKKPTSA-N
MW314.29 g/mol
LogP1.17
Rot. Bonds4

About ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate

ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 1491329) has the molecular formula C14H16F2N2O4 and a molecular weight of 314.29 g/mol. Its IUPAC name is ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
PubChem CID1491329
Molecular FormulaC14H16F2N2O4
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Nameethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)F
InChIInChI=1S/C14H16F2N2O4/c1-2-22-11(19)9-10(8-6-4-3-5-7-8)17-13(20)18-14(9,21)12(15)16/h3-7,9-10,12,21H,2H2,1H3,(H2,17,18,20)/t9-,10-,14-/m0/s1
InChIKeyMVFZOKVEBOKBMW-BHDSKKPTSA-N
XLogP1.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

ethyl (4R,5R,6R)-4-hydroxy-4-(1,1,2,2,3,3,4,4-octafluorobutyl)-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 98203748
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
ethyl (4S,5R,6S)-4-hydroxy-2-oxo-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551821
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227841
ethyl 4-hydroxy-2-oxo-6-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 45124239
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl (4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6552867
ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 4104909
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584
ethyl (4R,5R,6S)-6-(3-bromophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7220992
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate (CID 1491329) is ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)F.
What is the InChIKey of ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is MVFZOKVEBOKBMW-BHDSKKPTSA-N. The full InChI is InChI=1S/C14H16F2N2O4/c1-2-22-11(19)9-10(8-6-4-3-5-7-8)17-13(20)18-14(9,21)12(15)16/h3-7,9-10,12,21H,2H2,1H3,(H2,17,18,20)/t9-,10-,14-/m0/s1.
What are the key properties of ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 314.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 1491329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).