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

C9H15NO4S — CID 155937736

IUPAC3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCCS(=O)(=O)N1CC2CC2(C(=O)O)C1
InChIInChI=1S/C9H15NO4S/c1-2-3-15(13,14)10-5-7-4-9(7,6-10)8(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyLEWNGCTZUVDQLQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.13
Rot. Bonds4

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

3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 155937736) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID155937736
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCCS(=O)(=O)N1CC2CC2(C(=O)O)C1
InChIInChI=1S/C9H15NO4S/c1-2-3-15(13,14)10-5-7-4-9(7,6-10)8(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyLEWNGCTZUVDQLQ-UHFFFAOYSA-N
XLogP0.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 155937736) is 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is CCCS(=O)(=O)N1CC2CC2(C(=O)O)C1.
What is the InChIKey of 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is LEWNGCTZUVDQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-2-3-15(13,14)10-5-7-4-9(7,6-10)8(11)12/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 155937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).