7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H23NO5S — CID 122072635

IUPAC7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOCC(C)CS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H23NO5S/c1-3-19-7-9(2)8-20(17,18)14-10-4-5-12(14)11(6-10)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyWKXFPCIPBYYUDR-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.93
Rot. Bonds7

About 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072635) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072635
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOCC(C)CS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H23NO5S/c1-3-19-7-9(2)8-20(17,18)14-10-4-5-12(14)11(6-10)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyWKXFPCIPBYYUDR-UHFFFAOYSA-N
XLogP0.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072478
7-(ethylsulfamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114806441
7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072261
7-(propan-2-ylsulfamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114806440
7-[methyl(propyl)sulfamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072409
7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072666
7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072656
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
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80558528
1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122071685

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072635) is 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCOCC(C)CS(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WKXFPCIPBYYUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-3-19-7-9(2)8-20(17,18)14-10-4-5-12(14)11(6-10)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).