methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate

C13H23NO4S — CID 66794420

IUPACmethyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H23NO4S/c1-18-13(15)8-10-19(16,17)14-9-4-6-11-5-2-3-7-12(11)14/h11-12H,2-10H2,1H3
InChIKeySODHOPHVDCJAFQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate

methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate (PubChem CID 66794420) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
PubChem CID66794420
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Namemethyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H23NO4S/c1-18-13(15)8-10-19(16,17)14-9-4-6-11-5-2-3-7-12(11)14/h11-12H,2-10H2,1H3
InChIKeySODHOPHVDCJAFQ-UHFFFAOYSA-N
XLogP1.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
CID 65319025
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 61460139
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832
1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
CID 122070228
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 66794795

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate?
The IUPAC name of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate (CID 66794420) is methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)N1CCCC2CCCCC21.
What is the InChIKey of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate?
The InChIKey is SODHOPHVDCJAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-18-13(15)8-10-19(16,17)14-9-4-6-11-5-2-3-7-12(11)14/h11-12H,2-10H2,1H3.
What are the key properties of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate?
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate has a molecular weight of 289.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate is sourced from PubChem (CID 66794420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).