dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate

C13H19NO8 — CID 11130914

IUPACdimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(OC(C)=O)C(OC(C)=O)N1C(=O)OC
InChIInChI=1S/C13H19NO8/c1-7(15)21-10-6-5-9(12(17)19-3)14(13(18)20-4)11(10)22-8(2)16/h9-11H,5-6H2,1-4H3/t9-,10?,11?/m0/s1
InChIKeyQNLNPSZAEJXAPU-WHXUTIOJSA-N
MW317.29 g/mol
LogP0.21
Rot. Bonds3

About dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate

dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate (PubChem CID 11130914) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate
PubChem CID11130914
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Namedimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(OC(C)=O)C(OC(C)=O)N1C(=O)OC
InChIInChI=1S/C13H19NO8/c1-7(15)21-10-6-5-9(12(17)19-3)14(13(18)20-4)11(10)22-8(2)16/h9-11H,5-6H2,1-4H3/t9-,10?,11?/m0/s1
InChIKeyQNLNPSZAEJXAPU-WHXUTIOJSA-N
XLogP0.21
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11053097
dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate
CID 139799358
methyl (6S)-2,3,4-triacetyloxy-6-(acetyloxymethyl)piperidine-1-carboxylate
CID 101352051
dimethyl (2S,5S)-5-propylpyrrolidine-1,2-dicarboxylate
CID 14523837
(2-methoxycyclobutyl) acetate
CID 68941344
dimethyl (2R,3S,6S)-3-acetyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1,2-dicarboxylate
CID 10002054
methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate
CID 167396183
methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
CID 89393988
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
dimethyl (2R,4S)-2-propan-2-yl-1,3-oxazolidine-3,4-dicarboxylate
CID 68860687
dimethyl (2S,5R)-5-methoxypiperidine-1,2-dicarboxylate
CID 139799351
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate (CID 11130914) is dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCC(OC(C)=O)C(OC(C)=O)N1C(=O)OC.
What is the InChIKey of dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate?
The InChIKey is QNLNPSZAEJXAPU-WHXUTIOJSA-N. The full InChI is InChI=1S/C13H19NO8/c1-7(15)21-10-6-5-9(12(17)19-3)14(13(18)20-4)11(10)22-8(2)16/h9-11H,5-6H2,1-4H3/t9-,10?,11?/m0/s1.
What are the key properties of dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate?
dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate has a molecular weight of 317.29 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 11130914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).