3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C7H11NO4S — CID 130662728

IUPAC3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCS(=O)(=O)N1CC2CC2(C(=O)O)C1
InChIInChI=1S/C7H11NO4S/c1-13(11,12)8-3-5-2-7(5,4-8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyVLUUVSKEGCMYAH-UHFFFAOYSA-N
MW205.23 g/mol
LogP-0.65
Rot. Bonds2

About 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 130662728) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID130662728
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCS(=O)(=O)N1CC2CC2(C(=O)O)C1
InChIInChI=1S/C7H11NO4S/c1-13(11,12)8-3-5-2-7(5,4-8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyVLUUVSKEGCMYAH-UHFFFAOYSA-N
XLogP-0.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 130662728) is 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is CS(=O)(=O)N1CC2CC2(C(=O)O)C1.
What is the InChIKey of 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is VLUUVSKEGCMYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-13(11,12)8-3-5-2-7(5,4-8)6(9)10/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 205.23 g/mol, XLogP of -0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 130662728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).