3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid

C13H23NO4S — CID 60951160

IUPAC3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
SMILESCC1CCN(S(=O)(=O)CCC(=O)O)C2CCCCC12
InChIInChI=1S/C13H23NO4S/c1-10-6-8-14(12-5-3-2-4-11(10)12)19(17,18)9-7-13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyQXQASPBMCRVUJR-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.69
Rot. Bonds4

About 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid

3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid (PubChem CID 60951160) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
PubChem CID60951160
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
SMILESCC1CCN(S(=O)(=O)CCC(=O)O)C2CCCCC12
InChIInChI=1S/C13H23NO4S/c1-10-6-8-14(12-5-3-2-4-11(10)12)19(17,18)9-7-13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyQXQASPBMCRVUJR-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid (CID 60951160) is 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid is CC1CCN(S(=O)(=O)CCC(=O)O)C2CCCCC12.
What is the InChIKey of 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
The InChIKey is QXQASPBMCRVUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-10-6-8-14(12-5-3-2-4-11(10)12)19(17,18)9-7-13(15)16/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 60951160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).