tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

C18H21F3O4 — CID 139835041

IUPACtert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccccc1C(F)(F)F)C(O)C1CC1
InChIInChI=1S/C18H21F3O4/c1-17(2,3)25-16(24)13(14(22)10-8-9-10)15(23)11-6-4-5-7-12(11)18(19,20)21/h4-7,10,13-14,22H,8-9H2,1-3H3
InChIKeyNIIDIIPGRPLVRT-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 139835041) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID139835041
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nametert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccccc1C(F)(F)F)C(O)C1CC1
InChIInChI=1S/C18H21F3O4/c1-17(2,3)25-16(24)13(14(22)10-8-9-10)15(23)11-6-4-5-7-12(11)18(19,20)21/h4-7,10,13-14,22H,8-9H2,1-3H3
InChIKeyNIIDIIPGRPLVRT-UHFFFAOYSA-N
XLogP3.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[2-(trifluoromethyl)benzoyl]butanoate
CID 140973902
2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114971304
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate
CID 90799725
N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-(trifluoromethyl)benzamide
CID 95388210
cyclopentyl 2-(trifluoromethyl)benzoate
CID 599391
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
N-(2-amino-2-cyclopropylethyl)-2-(trifluoromethyl)benzamide
CID 63765171
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
cyclohexyl 2-(trifluoromethyl)benzoate
CID 599398
N-(2-amino-1-cyclopropylethyl)-2-(trifluoromethyl)benzamide;hydrochloride
CID 86813170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (CID 139835041) is tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)C(C(=O)c1ccccc1C(F)(F)F)C(O)C1CC1.
What is the InChIKey of tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NIIDIIPGRPLVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-17(2,3)25-16(24)13(14(22)10-8-9-10)15(23)11-6-4-5-7-12(11)18(19,20)21/h4-7,10,13-14,22H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 358.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 139835041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).