2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C18H24FNO — CID 174154406

IUPAC2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC/C=C(/OCC1CCC2CC(F)CN12)c1ccccc1
InChIInChI=1S/C18H24FNO/c1-2-6-18(14-7-4-3-5-8-14)21-13-17-10-9-16-11-15(19)12-20(16)17/h3-8,15-17H,2,9-13H2,1H3/b18-6+
InChIKeyNQJBRGRUSSAXNZ-NGYBGAFCSA-N
MW289.39 g/mol
LogP4.03
Rot. Bonds5

About 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 174154406) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID174154406
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC/C=C(/OCC1CCC2CC(F)CN12)c1ccccc1
InChIInChI=1S/C18H24FNO/c1-2-6-18(14-7-4-3-5-8-14)21-13-17-10-9-16-11-15(19)12-20(16)17/h3-8,15-17H,2,9-13H2,1H3/b18-6+
InChIKeyNQJBRGRUSSAXNZ-NGYBGAFCSA-N
XLogP4.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 174154406) is 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC/C=C(/OCC1CCC2CC(F)CN12)c1ccccc1.
What is the InChIKey of 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is NQJBRGRUSSAXNZ-NGYBGAFCSA-N. The full InChI is InChI=1S/C18H24FNO/c1-2-6-18(14-7-4-3-5-8-14)21-13-17-10-9-16-11-15(19)12-20(16)17/h3-8,15-17H,2,9-13H2,1H3/b18-6+.
What are the key properties of 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 289.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 174154406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).