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

C20H24F3N3O5 — CID 155215215

IUPAC2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-1-yl]acetic acid
SMILESCN(C)C1(c2cccc(OC(=O)C(F)(F)F)c2)CCC2(CC1)CNC(=O)N2CC(=O)O
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)12-24-17(30)26(18)11-15(27)28/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,30)(H,27,28)
InChIKeyKBILKCNDKFRTRZ-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-1-yl]acetic acid

2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-1-yl]acetic acid (PubChem CID 155215215) 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-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-1-yl]acetic acid
PubChem CID155215215
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-1-yl]acetic acid
SMILESCN(C)C1(c2cccc(OC(=O)C(F)(F)F)c2)CCC2(CC1)CNC(=O)N2CC(=O)O
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)12-24-17(30)26(18)11-15(27)28/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,30)(H,27,28)
InChIKeyKBILKCNDKFRTRZ-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-3-yl]acetic acid
CID 130219638
8-(dimethylamino)-1-(3-methoxypropyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130200736
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
CID 54390666
2-[8-(dimethylamino)-2-oxo-8-phenyl-1-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 130209737
2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid
CID 170235286
2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride
CID 130200787
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 162216107
[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 91749995
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-oxo-3-(6-oxo-1H-pyridin-2-yl)propyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 157157133
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
(3S)-3-butyl-3-(3-methoxyphenyl)azetidin-2-one
CID 125485596
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724

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-1-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-1-yl]acetic acid (CID 155215215) is 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-1-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-1-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-1-yl]acetic acid is CN(C)C1(c2cccc(OC(=O)C(F)(F)F)c2)CCC2(CC1)CNC(=O)N2CC(=O)O.
What is the InChIKey of 2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-1-yl]acetic acid?
The InChIKey is KBILKCNDKFRTRZ-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)12-24-17(30)26(18)11-15(27)28/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-1-yl]acetic acid?
2-[8-(dimethylamino)-2-oxo-8-[3-(2,2,2-trifluoroacetyl)oxyphenyl]-1,3-diazaspiro[4.5]decan-1-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-1-yl]acetic acid is sourced from PubChem (CID 155215215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).