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

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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).