1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol

C21H32FN2O3+ — CID 156722301

IUPAC1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(F)cc1C1CC[NH+](C2COC3(CNC3)C2)CC1
InChIInChI=1S/C21H31FN2O3/c1-20(2,25)14-26-19-4-3-16(22)9-18(19)15-5-7-24(8-6-15)17-10-21(27-11-17)12-23-13-21/h3-4,9,15,17,23,25H,5-8,10-14H2,1-2H3/p+1
InChIKeyBYHAZSVCUSJPTG-UHFFFAOYSA-O
MW379.50 g/mol
LogP0.87
Rot. Bonds5

About 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol

1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol (PubChem CID 156722301) has the molecular formula C21H32FN2O3+ and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol
PubChem CID156722301
Molecular FormulaC21H32FN2O3+
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(F)cc1C1CC[NH+](C2COC3(CNC3)C2)CC1
InChIInChI=1S/C21H31FN2O3/c1-20(2,25)14-26-19-4-3-16(22)9-18(19)15-5-7-24(8-6-15)17-10-21(27-11-17)12-23-13-21/h3-4,9,15,17,23,25H,5-8,10-14H2,1-2H3/p+1
InChIKeyBYHAZSVCUSJPTG-UHFFFAOYSA-O
XLogP0.87
TPSA55.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol (CID 156722301) is 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(F)cc1C1CC[NH+](C2COC3(CNC3)C2)CC1.
What is the InChIKey of 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol?
The InChIKey is BYHAZSVCUSJPTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31FN2O3/c1-20(2,25)14-26-19-4-3-16(22)9-18(19)15-5-7-24(8-6-15)17-10-21(27-11-17)12-23-13-21/h3-4,9,15,17,23,25H,5-8,10-14H2,1-2H3/p+1.
What are the key properties of 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol?
1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol has a molecular weight of 379.50 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[1-(5-oxa-2-azaspiro[3.4]octan-7-yl)piperidin-1-ium-4-yl]phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 156722301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).