tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate

C20H27F3O4 — CID 140973902

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate
SMILESCC(OC(C)(C)C)C(C(=O)OC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H27F3O4/c1-12(26-18(2,3)4)15(17(25)27-19(5,6)7)16(24)13-10-8-9-11-14(13)20(21,22)23/h8-12,15H,1-7H3
InChIKeyZZIWXNOVROGPOY-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.05
Rot. Bonds5

About tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate (PubChem CID 140973902) has the molecular formula C20H27F3O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate
PubChem CID140973902
Molecular FormulaC20H27F3O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate
SMILESCC(OC(C)(C)C)C(C(=O)OC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H27F3O4/c1-12(26-18(2,3)4)15(17(25)27-19(5,6)7)16(24)13-10-8-9-11-14(13)20(21,22)23/h8-12,15H,1-7H3
InChIKeyZZIWXNOVROGPOY-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 139835041
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114971304
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate
CID 90799725
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
methyl 2-(trifluoromethyl)benzoate
CID 2775578
2-methyl-2-(methylamino)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 116566489
2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
CID 116708193
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate (CID 140973902) is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate is CC(OC(C)(C)C)C(C(=O)OC(C)(C)C)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate?
The InChIKey is ZZIWXNOVROGPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O4/c1-12(26-18(2,3)4)15(17(25)27-19(5,6)7)16(24)13-10-8-9-11-14(13)20(21,22)23/h8-12,15H,1-7H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate has a molecular weight of 388.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate is sourced from PubChem (CID 140973902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).