5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate

C12H19NO5S — CID 10517536

IUPAC5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=S)N[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C12H19NO5S/c1-5-18-10(14)7-6(2)8(11(15)17-4)12(3,16)13-9(7)19/h6-8,16H,5H2,1-4H3,(H,13,19)/t6-,7-,8-,12+/m1/s1
InChIKeyJNPZZXPJHVTVDT-ASSXTNMASA-N
MW289.35 g/mol
LogP0.23
Rot. Bonds3

About 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate (PubChem CID 10517536) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate
PubChem CID10517536
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=S)N[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C12H19NO5S/c1-5-18-10(14)7-6(2)8(11(15)17-4)12(3,16)13-9(7)19/h6-8,16H,5H2,1-4H3,(H,13,19)/t6-,7-,8-,12+/m1/s1
InChIKeyJNPZZXPJHVTVDT-ASSXTNMASA-N
XLogP0.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 10635830
ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 132839213
diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7367228
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
CID 139247556
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate
CID 46848281
ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 132839215

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate (CID 10517536) is 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate is CCOC(=O)[C@H]1C(=S)N[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1C.
What is the InChIKey of 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate?
The InChIKey is JNPZZXPJHVTVDT-ASSXTNMASA-N. The full InChI is InChI=1S/C12H19NO5S/c1-5-18-10(14)7-6(2)8(11(15)17-4)12(3,16)13-9(7)19/h6-8,16H,5H2,1-4H3,(H,13,19)/t6-,7-,8-,12+/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate has a molecular weight of 289.35 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (2S,3S,4S,5S)-2-hydroxy-2,4-dimethyl-6-sulfanylidenepiperidine-3,5-dicarboxylate is sourced from PubChem (CID 10517536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).