3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid

C11H19NO4S — CID 65319025

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C11H19NO4S/c13-11(14)6-8-17(15,16)12-7-2-4-9-3-1-5-10(9)12/h9-10H,1-8H2,(H,13,14)
InChIKeyGTIAEDFUFIJFDS-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.06
Rot. Bonds4

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid (PubChem CID 65319025) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
PubChem CID65319025
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C11H19NO4S/c13-11(14)6-8-17(15,16)12-7-2-4-9-3-1-5-10(9)12/h9-10H,1-8H2,(H,13,14)
InChIKeyGTIAEDFUFIJFDS-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
CID 66794420
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
CID 60951160
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine
CID 112751596
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 115316475
1-(2-cyclopropylethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 127941409
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 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid (CID 65319025) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)N1CCCC2CCCC21.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid?
The InChIKey is GTIAEDFUFIJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c13-11(14)6-8-17(15,16)12-7-2-4-9-3-1-5-10(9)12/h9-10H,1-8H2,(H,13,14).
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid has a molecular weight of 261.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid is sourced from PubChem (CID 65319025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).