benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C22H21F4NO3 — CID 46884700

IUPACbenzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F4NO3/c1-15(28)27-11-5-10-21(27,20(29)30-14-16-6-3-2-4-7-16)13-17-8-9-19(23)18(12-17)22(24,25)26/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeyFVUPKUVURDLNAG-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.51
Rot. Bonds5

About benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 46884700) has the molecular formula C22H21F4NO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID46884700
Molecular FormulaC22H21F4NO3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Namebenzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F4NO3/c1-15(28)27-11-5-10-21(27,20(29)30-14-16-6-3-2-4-7-16)13-17-8-9-19(23)18(12-17)22(24,25)26/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeyFVUPKUVURDLNAG-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-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

(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(5-oxotetrahydrofuran-3-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24889113
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride
CID 52949036
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
(S)-2-Acetylamino-3-phenyl-propionic acid 3,5-dimethyl-benzyl ester
CID 10404051
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615

Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 46884700) is benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is FVUPKUVURDLNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO3/c1-15(28)27-11-5-10-21(27,20(29)30-14-16-6-3-2-4-7-16)13-17-8-9-19(23)18(12-17)22(24,25)26/h2-4,6-9,12H,5,10-11,13-14H2,1H3.
What are the key properties of benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 423.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).