5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

C11H17NO — CID 167466940

IUPAC5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCC#CCN1CCC2OCCC2C1
InChIInChI=1S/C11H17NO/c1-2-3-6-12-7-4-11-10(9-12)5-8-13-11/h10-11H,4-9H2,1H3
InChIKeyCUDNYFOCTGLVSR-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.12
Rot. Bonds1

About 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 167466940) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID167466940
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCC#CCN1CCC2OCCC2C1
InChIInChI=1S/C11H17NO/c1-2-3-6-12-7-4-11-10(9-12)5-8-13-11/h10-11H,4-9H2,1H3
InChIKeyCUDNYFOCTGLVSR-UHFFFAOYSA-N
XLogP1.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 167466940) is 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is CC#CCN1CCC2OCCC2C1.
What is the InChIKey of 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is CUDNYFOCTGLVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-6-12-7-4-11-10(9-12)5-8-13-11/h10-11H,4-9H2,1H3.
What are the key properties of 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 179.26 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 167466940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).