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

C17H16F8N2O4 — CID 98203748

IUPACethyl (4R,5R,6R)-4-hydroxy-4-(1,1,2,2,3,3,4,4-octafluorobutyl)-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)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H16F8N2O4/c1-2-31-11(28)9-10(8-6-4-3-5-7-8)26-13(29)27-15(9,30)17(24,25)16(22,23)14(20,21)12(18)19/h3-7,9-10,12,30H,2H2,1H3,(H2,26,27,29)/t9-,10-,15+/m0/s1
InChIKeyQADQQXJZXAPJIY-AMJWSMQMSA-N
MW464.31 g/mol
LogP3.08
Rot. Bonds7

About 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

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 (PubChem CID 98203748) has the molecular formula C17H16F8N2O4 and a molecular weight of 464.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4R,5R,6R)-4-hydroxy-4-(1,1,2,2,3,3,4,4-octafluorobutyl)-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
PubChem CID98203748
Molecular FormulaC17H16F8N2O4
Molecular Weight464.31 g/mol
Exact Mass464.10
IUPAC Nameethyl (4R,5R,6R)-4-hydroxy-4-(1,1,2,2,3,3,4,4-octafluorobutyl)-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)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H16F8N2O4/c1-2-31-11(28)9-10(8-6-4-3-5-7-8)26-13(29)27-15(9,30)17(24,25)16(22,23)14(20,21)12(18)19/h3-7,9-10,12,30H,2H2,1H3,(H2,26,27,29)/t9-,10-,15+/m0/s1
InChIKeyQADQQXJZXAPJIY-AMJWSMQMSA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329
ethyl (4R,5R,6S)-4-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 98203779
ethyl (4S,5R,6S)-4-hydroxy-2-oxo-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551821
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 (4R,5R,6S)-6-(3-bromophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7220992
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227841
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl 4-hydroxy-2-oxo-6-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 45124239
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 7832478

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 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?
The InChIKey is QADQQXJZXAPJIY-AMJWSMQMSA-N. The full InChI is InChI=1S/C17H16F8N2O4/c1-2-31-11(28)9-10(8-6-4-3-5-7-8)26-13(29)27-15(9,30)17(24,25)16(22,23)14(20,21)12(18)19/h3-7,9-10,12,30H,2H2,1H3,(H2,26,27,29)/t9-,10-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.31 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98203748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).