8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one

C21H28F3NO4 — CID 52911406

IUPAC8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one
SMILESCCOCC1(O)CCC2(CCN(c3ccc(O[C@H](C)C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H28F3NO4/c1-3-28-14-20(27)10-8-19(9-11-20)12-13-25(18(19)26)16-4-6-17(7-5-16)29-15(2)21(22,23)24/h4-7,15,27H,3,8-14H2,1-2H3/t15-,19?,20?/m1/s1
InChIKeyDXFFMTILABJSIJ-APMMTJHUSA-N
MW415.45 g/mol
LogP4.08
Rot. Bonds6

About 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one

8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 52911406) has the molecular formula C21H28F3NO4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID52911406
Molecular FormulaC21H28F3NO4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one
SMILESCCOCC1(O)CCC2(CCN(c3ccc(O[C@H](C)C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H28F3NO4/c1-3-28-14-20(27)10-8-19(9-11-20)12-13-25(18(19)26)16-4-6-17(7-5-16)29-15(2)21(22,23)24/h4-7,15,27H,3,8-14H2,1-2H3/t15-,19?,20?/m1/s1
InChIKeyDXFFMTILABJSIJ-APMMTJHUSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one (CID 52911406) is 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one is CCOCC1(O)CCC2(CCN(c3ccc(O[C@H](C)C(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is DXFFMTILABJSIJ-APMMTJHUSA-N. The full InChI is InChI=1S/C21H28F3NO4/c1-3-28-14-20(27)10-8-19(9-11-20)12-13-25(18(19)26)16-4-6-17(7-5-16)29-15(2)21(22,23)24/h4-7,15,27H,3,8-14H2,1-2H3/t15-,19?,20?/m1/s1.
What are the key properties of 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one?
8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 415.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-8-hydroxy-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52911406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).