8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one

C21H29F2NO4 — CID 66548033

IUPAC8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)Oc1ccc(N2CCC3(CCC(O)(COCC(F)F)CC3)C2=O)cc1
InChIInChI=1S/C21H29F2NO4/c1-15(2)28-17-5-3-16(4-6-17)24-12-11-20(19(24)25)7-9-21(26,10-8-20)14-27-13-18(22)23/h3-6,15,18,26H,7-14H2,1-2H3
InChIKeyXMGFBIJRNSFBMV-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.78
Rot. Bonds7

About 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one

8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 66548033) has the molecular formula C21H29F2NO4 and a molecular weight of 397.46 g/mol. Its IUPAC name is 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one
PubChem CID66548033
Molecular FormulaC21H29F2NO4
Molecular Weight397.46 g/mol
Exact Mass397.21
IUPAC Name8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)Oc1ccc(N2CCC3(CCC(O)(COCC(F)F)CC3)C2=O)cc1
InChIInChI=1S/C21H29F2NO4/c1-15(2)28-17-5-3-16(4-6-17)24-12-11-20(19(24)25)7-9-21(26,10-8-20)14-27-13-18(22)23/h3-6,15,18,26H,7-14H2,1-2H3
InChIKeyXMGFBIJRNSFBMV-UHFFFAOYSA-N
XLogP3.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one (CID 66548033) is 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one is CC(C)Oc1ccc(N2CCC3(CCC(O)(COCC(F)F)CC3)C2=O)cc1.
What is the InChIKey of 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is XMGFBIJRNSFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO4/c1-15(2)28-17-5-3-16(4-6-17)24-12-11-20(19(24)25)7-9-21(26,10-8-20)14-27-13-18(22)23/h3-6,15,18,26H,7-14H2,1-2H3.
What are the key properties of 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one?
8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 397.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66548033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).