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

C11H17NO5 — CID 124925345

IUPACdimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](C)N[C@@H]1C
InChIInChI=1S/C11H17NO5/c1-5-7(10(14)16-3)9(13)8(6(2)12-5)11(15)17-4/h5-8,12H,1-4H3/t5-,6-,7-,8+/m1/s1
InChIKeyYKPXSXQDAPCOSX-XUTVFYLZSA-N
MW243.26 g/mol
LogP-0.49
Rot. Bonds2

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

dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate (PubChem CID 124925345) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
PubChem CID124925345
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namedimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](C)N[C@@H]1C
InChIInChI=1S/C11H17NO5/c1-5-7(10(14)16-3)9(13)8(6(2)12-5)11(15)17-4/h5-8,12H,1-4H3/t5-,6-,7-,8+/m1/s1
InChIKeyYKPXSXQDAPCOSX-XUTVFYLZSA-N
XLogP-0.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.49
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate (CID 124925345) is dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate is COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](C)N[C@@H]1C.
What is the InChIKey of dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
The InChIKey is YKPXSXQDAPCOSX-XUTVFYLZSA-N. The full InChI is InChI=1S/C11H17NO5/c1-5-7(10(14)16-3)9(13)8(6(2)12-5)11(15)17-4/h5-8,12H,1-4H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate?
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate has a molecular weight of 243.26 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 124925345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).