2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid

C20H24F3N3O5 — CID 130219638

IUPAC2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCN(C)C1(c2cccc(OC(=O)C(F)(F)F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2
InChIInChI=1S/C20H24F3N3O5/c1-25(2)19(13-4-3-5-14(10-13)31-16(29)20(21,22)23)8-6-18(7-9-19)12-26(11-15(27)28)17(30)24-18/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,30)(H,27,28)
InChIKeyDBRXHBTWHXGCDO-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.33
Rot. Bonds5

About 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid

2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 130219638) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID130219638
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCN(C)C1(c2cccc(OC(=O)C(F)(F)F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2
InChIInChI=1S/C20H24F3N3O5/c1-25(2)19(13-4-3-5-14(10-13)31-16(29)20(21,22)23)8-6-18(7-9-19)12-26(11-15(27)28)17(30)24-18/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,30)(H,27,28)
InChIKeyDBRXHBTWHXGCDO-UHFFFAOYSA-N
XLogP2.33
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-1-yl]acetic acid
CID 155215215
8-(dimethylamino)-3-ethyl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130246925
2-[[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,3-dimethylbutanoic acid
CID 130200978
8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130200930
2-[2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide
CID 137407639
3-(1,3-benzodioxol-4-ylmethyl)-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202549
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
CID 54390666
methyl 5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxylate
CID 130200971
2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one
CID 137407670
8-(dimethylamino)-3-(2-fluorophenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130200962
8-(dimethylamino)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 130201424
2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid
CID 170235286

Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (CID 130219638) is 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid is CN(C)C1(c2cccc(OC(=O)C(F)(F)F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2.
What is the InChIKey of 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is DBRXHBTWHXGCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-25(2)19(13-4-3-5-14(10-13)31-16(29)20(21,22)23)8-6-18(7-9-19)12-26(11-15(27)28)17(30)24-18/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,30)(H,27,28).
What are the key properties of 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 443.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 130219638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).