diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate

C13H21NO5 — CID 124603795

IUPACdiethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)N[C@H]1C
InChIInChI=1S/C13H21NO5/c1-5-18-12(16)9-7(3)14-8(4)10(11(9)15)13(17)19-6-2/h7-10,14H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyXVOQMOGMRVWPRN-AATLWQCWSA-N
MW271.31 g/mol
LogP0.29
Rot. Bonds4

About diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate

diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate (PubChem CID 124603795) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
PubChem CID124603795
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namediethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)N[C@H]1C
InChIInChI=1S/C13H21NO5/c1-5-18-12(16)9-7(3)14-8(4)10(11(9)15)13(17)19-6-2/h7-10,14H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyXVOQMOGMRVWPRN-AATLWQCWSA-N
XLogP0.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
CID 71386109
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 4-ethyl-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123471883
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
diethyl 4-tert-butyl-2,6-dimethylpiperidine-3,5-dicarboxylate
CID 162516909
ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
CID 125042037

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
The IUPAC name of diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate (CID 124603795) is diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)N[C@H]1C.
What is the InChIKey of diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
The InChIKey is XVOQMOGMRVWPRN-AATLWQCWSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-18-12(16)9-7(3)14-8(4)10(11(9)15)13(17)19-6-2/h7-10,14H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 124603795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).