2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

C13H18N2O4S — CID 62709288

IUPAC2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)CCCNc1nc2c(cc1C(=O)O)CCC2
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)7-3-6-14-12-10(13(16)17)8-9-4-2-5-11(9)15-12/h8H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCAKUXEHDVQUHFN-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.12
Rot. Bonds6

About 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 62709288) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
PubChem CID62709288
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)CCCNc1nc2c(cc1C(=O)O)CCC2
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)7-3-6-14-12-10(13(16)17)8-9-4-2-5-11(9)15-12/h8H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCAKUXEHDVQUHFN-UHFFFAOYSA-N
XLogP1.12
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 62709288) is 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is CS(=O)(=O)CCCNc1nc2c(cc1C(=O)O)CCC2.
What is the InChIKey of 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is CAKUXEHDVQUHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(18,19)7-3-6-14-12-10(13(16)17)8-9-4-2-5-11(9)15-12/h8H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 62709288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).