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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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).