diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate

C14H23NO5 — CID 95386975

IUPACdiethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N(C)[C@@H]1C
InChIInChI=1S/C14H23NO5/c1-6-19-13(17)10-8(3)15(5)9(4)11(12(10)16)14(18)20-7-2/h8-11H,6-7H2,1-5H3/t8-,9+,10-,11-/m0/s1
InChIKeyLAYGCYSGPGGRFL-VLEAKVRGSA-N
MW285.34 g/mol
LogP0.64
Rot. Bonds4

About diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate

diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate (PubChem CID 95386975) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
PubChem CID95386975
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namediethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N(C)[C@@H]1C
InChIInChI=1S/C14H23NO5/c1-6-19-13(17)10-8(3)15(5)9(4)11(12(10)16)14(18)20-7-2/h8-11H,6-7H2,1-5H3/t8-,9+,10-,11-/m0/s1
InChIKeyLAYGCYSGPGGRFL-VLEAKVRGSA-N
XLogP0.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 4-hydroxy-1,2,6-trimethyl-3,5-piperidinedicarboxylate
CID 279658
dimethyl (2S,3S,5S,6R)-4-hydroxy-1,2,6-trimethylpiperidine-3,5-dicarboxylate
CID 3246453
Dimethyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 251888
5-Methyl-3-butyl-6,8-dicarbethoxy-7-oxo-octa-hydroindolizine
CID 54363972
Diethyl 7-oxooctahydroindolizin 6,8-dicarboxylate
CID 15275032
dimethyl (1R,2R,4R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 3246274
Dimethyl 1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 279656
Diethyl 4-acetoxy-1-acetyl-2,6-dimethyl-piperidine-3,5-dicarboxylate
CID 458493
dimethyl (2S,3S,5R,6R)-4-hydroxy-1,2,6-trimethylpiperidine-3,5-dicarboxylate
CID 6713655
9-Azabicyclo[3.3.1]nonane-6,8-dicarboxylic acid, 9-methyl-7-oxo-3-oxa-, diethyl ester
CID 536042
Diethyl 2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 53485301
Dimethyl 2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 53485302

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate?
The IUPAC name of diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate (CID 95386975) is diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N(C)[C@@H]1C.
What is the InChIKey of diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate?
The InChIKey is LAYGCYSGPGGRFL-VLEAKVRGSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-19-13(17)10-8(3)15(5)9(4)11(12(10)16)14(18)20-7-2/h8-11H,6-7H2,1-5H3/t8-,9+,10-,11-/m0/s1.
What are the key properties of diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate?
diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 95386975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).