3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid

C13H17NO3S — CID 55236240

IUPAC3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C2CCC1CC(O)C2
InChIInChI=1S/C13H17NO3S/c15-11-5-9-1-2-10(6-11)14(9)7-8-3-4-18-12(8)13(16)17/h3-4,9-11,15H,1-2,5-7H2,(H,16,17)
InChIKeyCUBSUSINMCFOEQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.93
Rot. Bonds3

About 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid

3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 55236240) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid
PubChem CID55236240
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C2CCC1CC(O)C2
InChIInChI=1S/C13H17NO3S/c15-11-5-9-1-2-10(6-11)14(9)7-8-3-4-18-12(8)13(16)17/h3-4,9-11,15H,1-2,5-7H2,(H,16,17)
InChIKeyCUBSUSINMCFOEQ-UHFFFAOYSA-N
XLogP1.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid (CID 55236240) is 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1C2CCC1CC(O)C2.
What is the InChIKey of 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is CUBSUSINMCFOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-11-5-9-1-2-10(6-11)14(9)7-8-3-4-18-12(8)13(16)17/h3-4,9-11,15H,1-2,5-7H2,(H,16,17).
What are the key properties of 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55236240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).