diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate

C14H19NO5 — CID 19075739

IUPACdiethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
SMILESCCOC(=O)C(O)(CCc1cccnc1)C(=O)OCC
InChIInChI=1S/C14H19NO5/c1-3-19-12(16)14(18,13(17)20-4-2)8-7-11-6-5-9-15-10-11/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyNNZREHWWQQDULC-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.87
Rot. Bonds7

About diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate

diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate (PubChem CID 19075739) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
PubChem CID19075739
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namediethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
SMILESCCOC(=O)C(O)(CCc1cccnc1)C(=O)OCC
InChIInChI=1S/C14H19NO5/c1-3-19-12(16)14(18,13(17)20-4-2)8-7-11-6-5-9-15-10-11/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyNNZREHWWQQDULC-UHFFFAOYSA-N
XLogP0.87
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.87
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

ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
N-ethoxy-3-pyridin-3-ylpropanamide
CID 60717875
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
ethyl 2-(3-pyridin-3-ylpropanoylamino)propanoate
CID 61344596
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
CID 117048352
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate (CID 19075739) is diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate is CCOC(=O)C(O)(CCc1cccnc1)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate?
The InChIKey is NNZREHWWQQDULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-19-12(16)14(18,13(17)20-4-2)8-7-11-6-5-9-15-10-11/h5-6,9-10,18H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate?
diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate has a molecular weight of 281.31 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate is sourced from PubChem (CID 19075739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).