4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate

C15H14F3N2O6- — CID 7832478

IUPAC4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
SMILESCCOC(=O)[C@H]1C(c2ccc(C(=O)[O-])cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H15F3N2O6/c1-2-26-12(23)9-10(7-3-5-8(6-4-7)11(21)22)19-13(24)20-14(9,25)15(16,17)18/h3-6,9-10,25H,2H2,1H3,(H,21,22)(H2,19,20,24)/p-1/t9-,10?,14-/m1/s1
InChIKeyNSYSPZQPINRYSS-KWBIFUEGSA-M
MW375.28 g/mol
LogP-0.17
Rot. Bonds4

About 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate

4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate (PubChem CID 7832478) has the molecular formula C15H14F3N2O6- and a molecular weight of 375.28 g/mol. Its IUPAC name is 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate.

Molecular Properties

Compound Name4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
PubChem CID7832478
Molecular FormulaC15H14F3N2O6-
Molecular Weight375.28 g/mol
Exact Mass375.08
IUPAC Name4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
SMILESCCOC(=O)[C@H]1C(c2ccc(C(=O)[O-])cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H15F3N2O6/c1-2-26-12(23)9-10(7-3-5-8(6-4-7)11(21)22)19-13(24)20-14(9,25)15(16,17)18/h3-6,9-10,25H,2H2,1H3,(H,21,22)(H2,19,20,24)/p-1/t9-,10?,14-/m1/s1
InChIKeyNSYSPZQPINRYSS-KWBIFUEGSA-M
XLogP-0.17
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 6923246
ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7721868
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
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 (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227841
ethyl (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1042467
ethyl (4S,5S,6S)-4-hydroxy-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227796

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The IUPAC name of 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate (CID 7832478) is 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate.
What is the SMILES notation for 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The canonical SMILES for 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate is CCOC(=O)[C@H]1C(c2ccc(C(=O)[O-])cc2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The InChIKey is NSYSPZQPINRYSS-KWBIFUEGSA-M. The full InChI is InChI=1S/C15H15F3N2O6/c1-2-26-12(23)9-10(7-3-5-8(6-4-7)11(21)22)19-13(24)20-14(9,25)15(16,17)18/h3-6,9-10,25H,2H2,1H3,(H,21,22)(H2,19,20,24)/p-1/t9-,10?,14-/m1/s1.
What are the key properties of 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate has a molecular weight of 375.28 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate is sourced from PubChem (CID 7832478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).