diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate

C14H23NO5 — CID 62394390

IUPACdiethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CN2CCC1CC2
InChIInChI=1S/C14H23NO5/c1-3-19-12(16)11(13(17)20-4-2)14(18)9-15-7-5-10(14)6-8-15/h10-11,18H,3-9H2,1-2H3
InChIKeyIHEPDIXLUWKPGF-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.19
Rot. Bonds5

About diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate

diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate (PubChem CID 62394390) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate
PubChem CID62394390
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namediethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CN2CCC1CC2
InChIInChI=1S/C14H23NO5/c1-3-19-12(16)11(13(17)20-4-2)14(18)9-15-7-5-10(14)6-8-15/h10-11,18H,3-9H2,1-2H3
InChIKeyIHEPDIXLUWKPGF-UHFFFAOYSA-N
XLogP0.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.19
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-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate
CID 62398797
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
CID 62399038
ethyl 2-fluoro-2-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)acetate
CID 105366099
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
CID 62399053
ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 54894795
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417
ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
CID 105366095
ethyl 3-(3-aminoazetidin-1-yl)-2-methylpropanoate
CID 65250331
2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetic acid
CID 28952583
tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate
CID 45357691
ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992355
S-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305557

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate?
The IUPAC name of diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate (CID 62394390) is diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(O)CN2CCC1CC2.
What is the InChIKey of diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate?
The InChIKey is IHEPDIXLUWKPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-3-19-12(16)11(13(17)20-4-2)14(18)9-15-7-5-10(14)6-8-15/h10-11,18H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate?
diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate has a molecular weight of 285.34 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate is sourced from PubChem (CID 62394390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).