8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one

C22H27F3N2O4 — CID 66548036

IUPAC8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1CCCN1CC1(O)CCC2(CCN(c3ccc([C@@H](O)C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C22H27F3N2O4/c23-22(24,25)18(29)15-3-5-16(6-4-15)27-13-11-20(19(27)30)7-9-21(31,10-8-20)14-26-12-1-2-17(26)28/h3-6,18,29,31H,1-2,7-14H2/t18-,20?,21?/m1/s1
InChIKeyYKJJSIOUGHZZCZ-KMFTYDHNSA-N
MW440.46 g/mol
LogP2.93
Rot. Bonds4

About 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66548036) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66548036
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1CCCN1CC1(O)CCC2(CCN(c3ccc([C@@H](O)C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C22H27F3N2O4/c23-22(24,25)18(29)15-3-5-16(6-4-15)27-13-11-20(19(27)30)7-9-21(31,10-8-20)14-26-12-1-2-17(26)28/h3-6,18,29,31H,1-2,7-14H2/t18-,20?,21?/m1/s1
InChIKeyYKJJSIOUGHZZCZ-KMFTYDHNSA-N
XLogP2.93
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (CID 66548036) is 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is O=C1CCCN1CC1(O)CCC2(CCN(c3ccc([C@@H](O)C(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is YKJJSIOUGHZZCZ-KMFTYDHNSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c23-22(24,25)18(29)15-3-5-16(6-4-15)27-13-11-20(19(27)30)7-9-21(31,10-8-20)14-26-12-1-2-17(26)28/h3-6,18,29,31H,1-2,7-14H2/t18-,20?,21?/m1/s1.
What are the key properties of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 440.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66548036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).