8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C18H23F3N2O5 — CID 67901829

IUPAC8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)OC2(CCN(Cc3ccccc3)CC2)C1(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c1-15(20)16(21-14(19)17(15)2)8-10-18(11-9-16)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,20H,8-12H2,1-2H3;(H,6,7)
InChIKeyUGEAMMVISVZTOY-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.44
Rot. Bonds2

About 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67901829) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID67901829
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)OC2(CCN(Cc3ccccc3)CC2)C1(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c1-15(20)16(21-14(19)17(15)2)8-10-18(11-9-16)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,20H,8-12H2,1-2H3;(H,6,7)
InChIKeyUGEAMMVISVZTOY-UHFFFAOYSA-N
XLogP2.44
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3,3-diphenylprop-2-enyl)-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19887476
8-benzyl-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 19814314
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
3-benzyl-N-tert-butyl-4-hydroxy-4-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 19814368
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155862188
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
7-(furan-3-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155837734
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155851559
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321
8-benzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814236

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 67901829) is 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)OC2(CCN(Cc3ccccc3)CC2)C1(C)O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UGEAMMVISVZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C2HF3O2/c1-15(20)16(21-14(19)17(15)2)8-10-18(11-9-16)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,20H,8-12H2,1-2H3;(H,6,7).
What are the key properties of 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67901829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).