2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride

C8H16Cl2N2O2 — CID 155970873

IUPAC2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CC2CCC1CN2
InChIInChI=1S/C8H14N2O2.2ClH/c11-8(12)5-10-4-6-1-2-7(10)3-9-6;;/h6-7,9H,1-5H2,(H,11,12);2*1H
InChIKeyYZXKNDHNOOJKLD-UHFFFAOYSA-N
MW243.13 g/mol
LogP0.35
Rot. Bonds2

About 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride

2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride (PubChem CID 155970873) has the molecular formula C8H16Cl2N2O2 and a molecular weight of 243.13 g/mol. Its IUPAC name is 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride
PubChem CID155970873
Molecular FormulaC8H16Cl2N2O2
Molecular Weight243.13 g/mol
Exact Mass242.06
IUPAC Name2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CC2CCC1CN2
InChIInChI=1S/C8H14N2O2.2ClH/c11-8(12)5-10-4-6-1-2-7(10)3-9-6;;/h6-7,9H,1-5H2,(H,11,12);2*1H
InChIKeyYZXKNDHNOOJKLD-UHFFFAOYSA-N
XLogP0.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one
CID 134237193
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 155921130
2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane
CID 164660543
2-hydroxy-2,5-diazabicyclo[2.2.2]octane
CID 170269413
1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
CID 156813535
2-methyl-2,5-diazabicyclo[2.2.2]octane;hydrochloride
CID 131676431
cyclopentyl(2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 175882089
2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid
CID 117046391
2-[5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]acetic acid
CID 117050503
2-ethyl-2,6-diazabicyclo[3.2.2]nonane
CID 146602390
2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-morpholin-4-ylethanone
CID 70998653
2-(6-azabicyclo[3.2.0]heptan-6-yl)acetic acid
CID 127019883

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride?
The IUPAC name of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride (CID 155970873) is 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride.
What is the SMILES notation for 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride?
The canonical SMILES for 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride is Cl.Cl.O=C(O)CN1CC2CCC1CN2.
What is the InChIKey of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride?
The InChIKey is YZXKNDHNOOJKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.2ClH/c11-8(12)5-10-4-6-1-2-7(10)3-9-6;;/h6-7,9H,1-5H2,(H,11,12);2*1H.
What are the key properties of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride?
2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride has a molecular weight of 243.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride is sourced from PubChem (CID 155970873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).