8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

C15H19NO2S — CID 55236055

IUPAC8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOCC#Cc1ccc(CN2C3CCC2CC(O)C3)s1
InChIInChI=1S/C15H19NO2S/c17-7-1-2-14-5-6-15(19-14)10-16-11-3-4-12(16)9-13(18)8-11/h5-6,11-13,17-18H,3-4,7-10H2
InChIKeyVJWZDNYKLKJOCK-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.58
Rot. Bonds2

About 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 55236055) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID55236055
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOCC#Cc1ccc(CN2C3CCC2CC(O)C3)s1
InChIInChI=1S/C15H19NO2S/c17-7-1-2-14-5-6-15(19-14)10-16-11-3-4-12(16)9-13(18)8-11/h5-6,11-13,17-18H,3-4,7-10H2
InChIKeyVJWZDNYKLKJOCK-UHFFFAOYSA-N
XLogP1.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 55236055) is 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is OCC#Cc1ccc(CN2C3CCC2CC(O)C3)s1.
What is the InChIKey of 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is VJWZDNYKLKJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c17-7-1-2-14-5-6-15(19-14)10-16-11-3-4-12(16)9-13(18)8-11/h5-6,11-13,17-18H,3-4,7-10H2.
What are the key properties of 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 277.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 55236055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).