7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C8H13NO3S — CID 127006196

IUPAC7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCS(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C8H13NO3S/c1-13(12)9-5-2-3-7(9)6(4-5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyCAFXVVWFLIKUPG-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.22
Rot. Bonds2

About 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 127006196) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID127006196
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCS(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C8H13NO3S/c1-13(12)9-5-2-3-7(9)6(4-5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyCAFXVVWFLIKUPG-UHFFFAOYSA-N
XLogP0.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(Difluoromethylsulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65522349
7-(Trifluoromethylsulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65522736
7-(2-Fluoroethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80693808
7-(3-Fluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 81113282
7-(4,4,4-Trifluorobutylsulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83067882
7-(1,1,1-Trifluoropropan-2-ylsulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072463
7-(2,2,2-Trifluoroethylsulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072479
7-(3,3,3-Trifluoropropylsulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072576
7-(4-Fluorobutylsulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072619
7-Methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 20805033
7-Propan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65523539
7-Iodo-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130178325

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 127006196) is 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CS(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CAFXVVWFLIKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13(12)9-5-2-3-7(9)6(4-5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 203.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 127006196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).