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

C12H21NO4S — CID 122072478

IUPAC7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C12H21NO4S/c1-2-3-4-7-18(16,17)13-9-5-6-11(13)10(8-9)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyVZYVEHRENRNXAF-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.44
Rot. Bonds6

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

7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072478) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072478
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C12H21NO4S/c1-2-3-4-7-18(16,17)13-9-5-6-11(13)10(8-9)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyVZYVEHRENRNXAF-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072478) is 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCS(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VZYVEHRENRNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-3-4-7-18(16,17)13-9-5-6-11(13)10(8-9)12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).