ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C13H23NO7S — CID 10830766

IUPACethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1[C@@H](COC(C)=O)CCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C13H23NO7S/c1-4-19-13(16)14-11(8-20-10(2)15)6-5-7-12(14)9-21-22(3,17)18/h11-12H,4-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyQRFHUWQFJDFCRS-NEPJUHHUSA-N
MW337.39 g/mol
LogP0.91
Rot. Bonds6

About ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate

ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 10830766) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID10830766
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Nameethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1[C@@H](COC(C)=O)CCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C13H23NO7S/c1-4-19-13(16)14-11(8-20-10(2)15)6-5-7-12(14)9-21-22(3,17)18/h11-12H,4-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyQRFHUWQFJDFCRS-NEPJUHHUSA-N
XLogP0.91
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164522994
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
[2-(methylsulfonyloxymethyl)cyclopentyl]methyl methanesulfonate
CID 57493581
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl acetate
CID 164547816
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
[(1S,2S)-2-ethylcyclopentyl]methyl acetate
CID 91697713
[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate
CID 135080293

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 10830766) is ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CCOC(=O)N1[C@@H](COC(C)=O)CCC[C@H]1COS(C)(=O)=O.
What is the InChIKey of ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is QRFHUWQFJDFCRS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H23NO7S/c1-4-19-13(16)14-11(8-20-10(2)15)6-5-7-12(14)9-21-22(3,17)18/h11-12H,4-9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 10830766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).