methyl 2-azabicyclo[2.2.2]octane-2-carboxylate

C9H15NO2 — CID 130165644

IUPACmethyl 2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)N1CC2CCC1CC2
InChIInChI=1S/C9H15NO2/c1-12-9(11)10-6-7-2-4-8(10)5-3-7/h7-8H,2-6H2,1H3
InChIKeyLULQDDFXSBQUNS-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.63
Rot. Bonds

About methyl 2-azabicyclo[2.2.2]octane-2-carboxylate

methyl 2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 130165644) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID130165644
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)N1CC2CCC1CC2
InChIInChI=1S/C9H15NO2/c1-12-9(11)10-6-7-2-4-8(10)5-3-7/h7-8H,2-6H2,1H3
InChIKeyLULQDDFXSBQUNS-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-azabicyclo[2.2.2]octan-2-yl)ethanone
CID 21357714
1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one
CID 20653223
methyl 8-azabicyclo[4.3.2]undecane-8-carboxylate
CID 90845104
N-methoxy-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 130614903
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
propan-2-yl 2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 116654809
methyl 2-(2-azabicyclo[2.2.2]octan-2-yl)propanoate
CID 130595097
methyl (1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 178070427
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 123254649
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
methyl 2-methoxyazetidine-1-carboxylate
CID 139914058

Frequently Asked Questions

What is the IUPAC name of methyl 2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 2-azabicyclo[2.2.2]octane-2-carboxylate (CID 130165644) is methyl 2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 2-azabicyclo[2.2.2]octane-2-carboxylate is COC(=O)N1CC2CCC1CC2.
What is the InChIKey of methyl 2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LULQDDFXSBQUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)10-6-7-2-4-8(10)5-3-7/h7-8H,2-6H2,1H3.
What are the key properties of methyl 2-azabicyclo[2.2.2]octane-2-carboxylate?
methyl 2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 130165644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).