1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride

C16H29ClN2O2 — CID 172821222

IUPAC1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
SMILESC1CN2CCC1CC2.COC(=O)C1CN2CCC1CC2.Cl
InChIInChI=1S/C9H15NO2.C7H13N.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;1-4-8-5-2-7(1)3-6-8;/h7-8H,2-6H2,1H3;7H,1-6H2;1H
InChIKeyUGFGOTWRVHBONT-UHFFFAOYSA-N
MW316.87 g/mol
LogP2.03
Rot. Bonds1

About 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride

1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride (PubChem CID 172821222) has the molecular formula C16H29ClN2O2 and a molecular weight of 316.87 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
PubChem CID172821222
Molecular FormulaC16H29ClN2O2
Molecular Weight316.87 g/mol
Exact Mass316.19
IUPAC Name1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
SMILESC1CN2CCC1CC2.COC(=O)C1CN2CCC1CC2.Cl
InChIInChI=1S/C9H15NO2.C7H13N.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;1-4-8-5-2-7(1)3-6-8;/h7-8H,2-6H2,1H3;7H,1-6H2;1H
InChIKeyUGFGOTWRVHBONT-UHFFFAOYSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.87
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl (2R,5R,6R)-2-methoxy-1-azabicyclo[3.2.2]nonane-6-carboxylate
CID 10846261
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
1-azabicyclo[2.2.2]octane-3-carbohydrazide
CID 573413
methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate
CID 58575731
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342193
N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl fluoride
CID 76820617
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride (CID 172821222) is 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride is C1CN2CCC1CC2.COC(=O)C1CN2CCC1CC2.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride?
The InChIKey is UGFGOTWRVHBONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C7H13N.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;1-4-8-5-2-7(1)3-6-8;/h7-8H,2-6H2,1H3;7H,1-6H2;1H.
What are the key properties of 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride?
1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride has a molecular weight of 316.87 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 172821222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).