2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate

C16H23NO6S — CID 173323800

IUPAC2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate
SMILESCOCCOC(=O)N1C[C@H](Sc2ccccc2)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C16H23NO6S/c1-22-7-8-23-16(21)17-9-13(15(20)14(19)12(17)10-18)24-11-5-3-2-4-6-11/h2-6,12-15,18-20H,7-10H2,1H3/t12?,13-,14+,15+/m0/s1
InChIKeyFMZWMMABYPPJFG-FGDMXMHKSA-N
MW357.43 g/mol
LogP0.33
Rot. Bonds6

About 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate

2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate (PubChem CID 173323800) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate
PubChem CID173323800
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate
SMILESCOCCOC(=O)N1C[C@H](Sc2ccccc2)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C16H23NO6S/c1-22-7-8-23-16(21)17-9-13(15(20)14(19)12(17)10-18)24-11-5-3-2-4-6-11/h2-6,12-15,18-20H,7-10H2,1H3/t12?,13-,14+,15+/m0/s1
InChIKeyFMZWMMABYPPJFG-FGDMXMHKSA-N
XLogP0.33
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806
2-methoxyethyl (2R)-2-(2-phenylethyl)piperidine-1-carboxylate
CID 95724358
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
[(1R,2R)-2-phenylsulfanylcyclobutyl]methanol
CID 99864568
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102189316
benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10765340
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate (CID 173323800) is 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate is COCCOC(=O)N1C[C@H](Sc2ccccc2)[C@@H](O)[C@H](O)C1CO.
What is the InChIKey of 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate?
The InChIKey is FMZWMMABYPPJFG-FGDMXMHKSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-22-7-8-23-16(21)17-9-13(15(20)14(19)12(17)10-18)24-11-5-3-2-4-6-11/h2-6,12-15,18-20H,7-10H2,1H3/t12?,13-,14+,15+/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate?
2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-phenylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 173323800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).