7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H21NO6S — CID 122072261

IUPAC7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)CCCS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H21NO6S/c1-2-20-12(15)4-3-7-21(18,19)14-9-5-6-11(14)10(8-9)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyVNZDSZAJDKIIMG-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.60
Rot. Bonds7

About 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072261) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072261
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)CCCS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H21NO6S/c1-2-20-12(15)4-3-7-21(18,19)14-9-5-6-11(14)10(8-9)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyVNZDSZAJDKIIMG-UHFFFAOYSA-N
XLogP0.60
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072478
(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104089
7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072635
7-(ethylsulfamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114806441
7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072666
7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072623
7-[methyl(propyl)sulfamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072409
7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072656
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
(2S)-1-(3-ethoxy-3-oxopropyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61459284
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072249

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072261) is 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)CCCS(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VNZDSZAJDKIIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-2-20-12(15)4-3-7-21(18,19)14-9-5-6-11(14)10(8-9)13(16)17/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).