8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one

C22H28F3NO5 — CID 52911408

IUPAC8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COCC1CCO1)CC2
InChIInChI=1S/C22H28F3NO5/c23-22(24,25)15-31-17-3-1-16(2-4-17)26-11-10-20(19(26)27)6-8-21(28,9-7-20)14-29-13-18-5-12-30-18/h1-4,18,28H,5-15H2
InChIKeyKMDICPKUBSYARS-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.46
Rot. Bonds7

About 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 52911408) has the molecular formula C22H28F3NO5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID52911408
Molecular FormulaC22H28F3NO5
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COCC1CCO1)CC2
InChIInChI=1S/C22H28F3NO5/c23-22(24,25)15-31-17-3-1-16(2-4-17)26-11-10-20(19(26)27)6-8-21(28,9-7-20)14-29-13-18-5-12-30-18/h1-4,18,28H,5-15H2
InChIKeyKMDICPKUBSYARS-UHFFFAOYSA-N
XLogP3.46
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one
CID 66551091
8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230071
8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230173
8-hydroxy-8-(methoxymethyl)-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 58230002
(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546473
8-hydroxy-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230115
2-(2,2,2-trifluoroethoxymethyl)oxetane
CID 18471374
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976
[1-oxo-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl] N-(cyclopropylmethyl)carbamate
CID 52911870
8-(2-cyclobutylacetyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577965
8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66551684
[1-oxo-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl] N-cyclopropylcarbamate
CID 52911927

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (CID 52911408) is 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COCC1CCO1)CC2.
What is the InChIKey of 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is KMDICPKUBSYARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO5/c23-22(24,25)15-31-17-3-1-16(2-4-17)26-11-10-20(19(26)27)6-8-21(28,9-7-20)14-29-13-18-5-12-30-18/h1-4,18,28H,5-15H2.
What are the key properties of 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 443.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(oxetan-2-ylmethoxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52911408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).