1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone

C13H17NO2S — CID 63762880

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17NO2S/c15-12-6-10-1-2-11(7-12)14(10)13(16)5-9-3-4-17-8-9/h3-4,8,10-12,15H,1-2,5-7H2
InChIKeyPSTVXPIEUZAZNI-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.80
Rot. Bonds2

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone (PubChem CID 63762880) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone
PubChem CID63762880
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17NO2S/c15-12-6-10-1-2-11(7-12)14(10)13(16)5-9-3-4-17-8-9/h3-4,8,10-12,15H,1-2,5-7H2
InChIKeyPSTVXPIEUZAZNI-UHFFFAOYSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(Hydroxymethyl)-2-propyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830238
1-[3-(1-Acetylpiperidin-4-YL)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(thiophen-3-YL)ethan-1-one
CID 132339130
1-[(4S)-4-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-thiophen-3-ylpropan-1-one
CID 164635147
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(thiophen-3-YL)ethanone
CID 110108489
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 15378554
1-(4-Hydroxy-piperidin-1-yl)-2-thiophen-3-yl-ethanone
CID 17823873
(1R*,5S*)-8-[3-(2-thienyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 29183980
1-(3-Hydroxy-piperidin-1-yl)-2-thiophen-3-yl-ethanone
CID 43390650
1-(3-Hydroxymethyl-piperidin-1-yl)-2-thiophen-3-yl-ethanone
CID 43403176
1-(2-(Hydroxymethyl)piperidin-1-yl)-2-(thiophen-3-yl)ethanone
CID 43421587
2-[1-(2-Thiophen-3-ylacetyl)piperidin-2-yl]acetic acid
CID 54899654
1-[3-(2-Hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 55064995

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone (CID 63762880) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone?
The InChIKey is PSTVXPIEUZAZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-12-6-10-1-2-11(7-12)14(10)13(16)5-9-3-4-17-8-9/h3-4,8,10-12,15H,1-2,5-7H2.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone has a molecular weight of 251.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-3-ylethanone is sourced from PubChem (CID 63762880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).