9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane

C20H30FNO — CID 171919199

IUPAC9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CC(F)CCO3)cc1
InChIInChI=1S/C20H30FNO/c1-19(2,3)17-6-4-16(5-7-17)15-22-11-9-20(10-12-22)14-18(21)8-13-23-20/h4-7,18H,8-15H2,1-3H3
InChIKeyGOTRLYWGPVXULG-UHFFFAOYSA-N
MW319.46 g/mol
LogP4.47
Rot. Bonds2

About 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane

9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 171919199) has the molecular formula C20H30FNO and a molecular weight of 319.46 g/mol. Its IUPAC name is 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane
PubChem CID171919199
Molecular FormulaC20H30FNO
Molecular Weight319.46 g/mol
Exact Mass319.23
IUPAC Name9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CC(F)CCO3)cc1
InChIInChI=1S/C20H30FNO/c1-19(2,3)17-6-4-16(5-7-17)15-22-11-9-20(10-12-22)14-18(21)8-13-23-20/h4-7,18H,8-15H2,1-3H3
InChIKeyGOTRLYWGPVXULG-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane (CID 171919199) is 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane is CC(C)(C)c1ccc(CN2CCC3(CC2)CC(F)CCO3)cc1.
What is the InChIKey of 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is GOTRLYWGPVXULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO/c1-19(2,3)17-6-4-16(5-7-17)15-22-11-9-20(10-12-22)14-18(21)8-13-23-20/h4-7,18H,8-15H2,1-3H3.
What are the key properties of 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane?
9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 319.46 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-tert-butylphenyl)methyl]-4-fluoro-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 171919199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).