3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C15H19NO3S — CID 76974865

IUPAC3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2C3CCC2CC(O)C3)s1
InChIInChI=1S/C15H19NO3S/c17-12-7-10-1-2-11(8-12)16(10)9-14-4-3-13(20-14)5-6-15(18)19/h3-6,10-12,17H,1-2,7-9H2,(H,18,19)
InChIKeyCNAZQOCTBUETHK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds4

About 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76974865) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76974865
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2C3CCC2CC(O)C3)s1
InChIInChI=1S/C15H19NO3S/c17-12-7-10-1-2-11(8-12)16(10)9-14-4-3-13(20-14)5-6-15(18)19/h3-6,10-12,17H,1-2,7-9H2,(H,18,19)
InChIKeyCNAZQOCTBUETHK-UHFFFAOYSA-N
XLogP2.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76974865) is 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CN2C3CCC2CC(O)C3)s1.
What is the InChIKey of 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CNAZQOCTBUETHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-12-7-10-1-2-11(8-12)16(10)9-14-4-3-13(20-14)5-6-15(18)19/h3-6,10-12,17H,1-2,7-9H2,(H,18,19).
What are the key properties of 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76974865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).