4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C8H11NO4 — CID 138544139

IUPAC4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCOC(=O)C12CC(C1)N(C(=O)O)C2
InChIInChI=1S/C8H11NO4/c1-13-6(10)8-2-5(3-8)9(4-8)7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyCIGWBOQGOWURGK-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.30
Rot. Bonds1

About 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 138544139) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID138544139
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCOC(=O)C12CC(C1)N(C(=O)O)C2
InChIInChI=1S/C8H11NO4/c1-13-6(10)8-2-5(3-8)9(4-8)7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyCIGWBOQGOWURGK-UHFFFAOYSA-N
XLogP0.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,6S)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
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methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
CID 175729279
dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate
CID 170031448
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 141360430
(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 155904575
methyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 171090149

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 138544139) is 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is COC(=O)C12CC(C1)N(C(=O)O)C2.
What is the InChIKey of 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is CIGWBOQGOWURGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-6(10)8-2-5(3-8)9(4-8)7(11)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 138544139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).