1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate

C16H19NO3S — CID 66958950

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate
SMILESCC#CC(O)(C(=O)OC1CN2CCC1CC2)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-2-7-16(19,14-4-3-10-21-14)15(18)20-13-11-17-8-5-12(13)6-9-17/h3-4,10,12-13,19H,5-6,8-9,11H2,1H3
InChIKeySDYOYIXOSHYFHA-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.60
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate (PubChem CID 66958950) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate
PubChem CID66958950
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate
SMILESCC#CC(O)(C(=O)OC1CN2CCC1CC2)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-2-7-16(19,14-4-3-10-21-14)15(18)20-13-11-17-8-5-12(13)6-9-17/h3-4,10,12-13,19H,5-6,8-9,11H2,1H3
InChIKeySDYOYIXOSHYFHA-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate (CID 66958950) is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate is CC#CC(O)(C(=O)OC1CN2CCC1CC2)c1cccs1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate?
The InChIKey is SDYOYIXOSHYFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-7-16(19,14-4-3-10-21-14)15(18)20-13-11-17-8-5-12(13)6-9-17/h3-4,10,12-13,19H,5-6,8-9,11H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate?
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate has a molecular weight of 305.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate is sourced from PubChem (CID 66958950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).