ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate

C14H25N3O2 — CID 54894795

IUPACethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CN2CCC1CC2
InChIInChI=1S/C14H25N3O2/c1-2-19-13(18)14(17-9-5-15-6-10-17)11-16-7-3-12(14)4-8-16/h12,15H,2-11H2,1H3
InChIKeyIXISUNIKKMHGSU-UHFFFAOYSA-N
MW267.37 g/mol
LogP-0.08
Rot. Bonds3

About ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate

ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 54894795) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID54894795
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CN2CCC1CC2
InChIInChI=1S/C14H25N3O2/c1-2-19-13(18)14(17-9-5-15-6-10-17)11-16-7-3-12(14)4-8-16/h12,15H,2-11H2,1H3
InChIKeyIXISUNIKKMHGSU-UHFFFAOYSA-N
XLogP-0.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
CID 106873028
ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
CID 131964099
ethyl 3,3,5,5-tetramethyl-1-piperazin-1-ylcyclohexane-1-carboxylate
CID 115999232
ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate
CID 54895081
ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992355
diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate
CID 62394390
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089166
ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976410
ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate
CID 62398797
ethyl 2-methyl-1-piperidin-1-ylcyclohexane-1-carboxylate;hydrochloride
CID 117066918
2-(1-ethoxycarbonylcyclopropyl)piperazine-1-carboxylic acid
CID 69392281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate (CID 54894795) is ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)C1(N2CCNCC2)CN2CCC1CC2.
What is the InChIKey of ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is IXISUNIKKMHGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-2-19-13(18)14(17-9-5-15-6-10-17)11-16-7-3-12(14)4-8-16/h12,15H,2-11H2,1H3.
What are the key properties of ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 267.37 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 54894795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).