tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C18H22F3NO2 — CID 134960979

IUPACtert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccccc2C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO2/c1-5-12-10-11-15(22(12)16(23)24-17(2,3)4)13-8-6-7-9-14(13)18(19,20)21/h5-9,12,15H,1,10-11H2,2-4H3
InChIKeyYOVUJMHGBXKFSI-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.33
Rot. Bonds2

About tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 134960979) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID134960979
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Nametert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccccc2C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO2/c1-5-12-10-11-15(22(12)16(23)24-17(2,3)4)13-8-6-7-9-14(13)18(19,20)21/h5-9,12,15H,1,10-11H2,2-4H3
InChIKeyYOVUJMHGBXKFSI-UHFFFAOYSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate 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

(S)-Pyrrolidin-3-yl-(2-trifluoromethyl-benzyl)-carbamic acid ethyl ester
CID 44578372
US10030020, Example 177
CID 132114742
US10030020, Example 180
CID 132114833
US10781211, Example 265
CID 132131813
Tert-butyl 11-azatricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraene-11-carboxylate
CID 12589047
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-butyl 4-(aminomethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 101043821
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
3-[3-Fluoro-2-(trifluoromethyl)benzyl]-1,3-oxazolidin-2-one
CID 72858836
methyl N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 134798370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 134960979) is tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is C=CC1CCC(c2ccccc2C(F)(F)F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is YOVUJMHGBXKFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2/c1-5-12-10-11-15(22(12)16(23)24-17(2,3)4)13-8-6-7-9-14(13)18(19,20)21/h5-9,12,15H,1,10-11H2,2-4H3.
What are the key properties of tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134960979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).