3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid

C17H23NO2S — CID 79215688

IUPAC3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C17H23NO2S/c19-17(20)6-5-13-7-9-18(10-8-13)11-14-12-21-16-4-2-1-3-15(14)16/h1-4,13-14H,5-12H2,(H,19,20)
InChIKeyZBQBDHKLPNYIDH-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.45
Rot. Bonds5

About 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid

3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid (PubChem CID 79215688) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid
PubChem CID79215688
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C17H23NO2S/c19-17(20)6-5-13-7-9-18(10-8-13)11-14-12-21-16-4-2-1-3-15(14)16/h1-4,13-14H,5-12H2,(H,19,20)
InChIKeyZBQBDHKLPNYIDH-UHFFFAOYSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
CID 79314899
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide
CID 79221106
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methoxypiperidine
CID 79319858
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425
N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 113402624
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79221343
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124701856
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-3-amine
CID 79220739
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane
CID 114237826

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid (CID 79215688) is 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(CC2CSc3ccccc32)CC1.
What is the InChIKey of 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid?
The InChIKey is ZBQBDHKLPNYIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-17(20)6-5-13-7-9-18(10-8-13)11-14-12-21-16-4-2-1-3-15(14)16/h1-4,13-14H,5-12H2,(H,19,20).
What are the key properties of 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid?
3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid has a molecular weight of 305.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 79215688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).