(2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid

C16H21Cl3N2O3 — CID 53260184

IUPAC(2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid
SMILESCN1C(=O)[C@@H](c2ccccc2)N[C@H]1C(C)(C)C.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20N2O.C2HCl3O2/c1-14(2,3)13-15-11(12(17)16(13)4)10-8-6-5-7-9-10;3-2(4,5)1(6)7/h5-9,11,13,15H,1-4H3;(H,6,7)/t11-,13-;/m1./s1
InChIKeyIDDOXOWTEJRPHH-LOCPCMAASA-N
MW395.71 g/mol
LogP3.60
Rot. Bonds1

About (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid

(2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid (PubChem CID 53260184) has the molecular formula C16H21Cl3N2O3 and a molecular weight of 395.71 g/mol. Its IUPAC name is (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name(2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid
PubChem CID53260184
Molecular FormulaC16H21Cl3N2O3
Molecular Weight395.71 g/mol
Exact Mass394.06
IUPAC Name(2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid
SMILESCN1C(=O)[C@@H](c2ccccc2)N[C@H]1C(C)(C)C.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20N2O.C2HCl3O2/c1-14(2,3)13-15-11(12(17)16(13)4)10-8-6-5-7-9-10;3-2(4,5)1(6)7/h5-9,11,13,15H,1-4H3;(H,6,7)/t11-,13-;/m1./s1
InChIKeyIDDOXOWTEJRPHH-LOCPCMAASA-N
XLogP3.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-3-methyl-2,5-diphenylimidazolidin-4-one
CID 10192809
2-[(2S,4R)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propan-2-yl benzoate
CID 15610028
[1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate
CID 571008
3-methyl-2-(4-methylsulfanylphenyl)-5-phenylimidazolidin-4-one
CID 115282358
3-methyl-5-phenyl-2-thiophen-2-ylimidazolidin-4-one
CID 115282367
2-(4-methoxyphenyl)-3-methyl-5-phenylimidazolidin-4-one
CID 14584879
[(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate
CID 10093267
actinium;(2R,5S)-3-hydroxy-2,5-diphenylimidazolidin-4-one
CID 59884183
2-tert-butyl-3,5,6-trimethyl-1,3-diazinan-4-one
CID 22959831
(3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione
CID 131922882
3-cyclopropyl-2,5-diphenylimidazolidin-4-one
CID 83244660
3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
CID 13258434

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid?
The IUPAC name of (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid (CID 53260184) is (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid.
What is the SMILES notation for (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid?
The canonical SMILES for (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid is CN1C(=O)[C@@H](c2ccccc2)N[C@H]1C(C)(C)C.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid?
The InChIKey is IDDOXOWTEJRPHH-LOCPCMAASA-N. The full InChI is InChI=1S/C14H20N2O.C2HCl3O2/c1-14(2,3)13-15-11(12(17)16(13)4)10-8-6-5-7-9-10;3-2(4,5)1(6)7/h5-9,11,13,15H,1-4H3;(H,6,7)/t11-,13-;/m1./s1.
What are the key properties of (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid?
(2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid has a molecular weight of 395.71 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-tert-butyl-3-methyl-5-phenylimidazolidin-4-one;2,2,2-trichloroacetic acid is sourced from PubChem (CID 53260184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).