ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride

C9H18Cl2N2O2 — CID 155895432

IUPACethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CN2CCN1CC2.Cl.Cl
InChIInChI=1S/C9H16N2O2.2ClH/c1-2-13-9(12)8-7-10-3-5-11(8)6-4-10;;/h8H,2-7H2,1H3;2*1H
InChIKeyFMTMULWQIWTSPK-UHFFFAOYSA-N
MW257.16 g/mol
LogP0.39
Rot. Bonds2

About ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride

ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride (PubChem CID 155895432) has the molecular formula C9H18Cl2N2O2 and a molecular weight of 257.16 g/mol. Its IUPAC name is ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride
PubChem CID155895432
Molecular FormulaC9H18Cl2N2O2
Molecular Weight257.16 g/mol
Exact Mass256.07
IUPAC Nameethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CN2CCN1CC2.Cl.Cl
InChIInChI=1S/C9H16N2O2.2ClH/c1-2-13-9(12)8-7-10-3-5-11(8)6-4-10;;/h8H,2-7H2,1H3;2*1H
InChIKeyFMTMULWQIWTSPK-UHFFFAOYSA-N
XLogP0.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59417753
CID 59417753
ethyl 1-(2-methoxyethyl)aziridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride (CID 155895432) is ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride is CCOC(=O)C1CN2CCN1CC2.Cl.Cl.
What is the InChIKey of ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride?
The InChIKey is FMTMULWQIWTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2.2ClH/c1-2-13-9(12)8-7-10-3-5-11(8)6-4-10;;/h8H,2-7H2,1H3;2*1H.
What are the key properties of ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride?
ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride has a molecular weight of 257.16 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride is sourced from PubChem (CID 155895432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).