dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate

C21H20F3NO4 — CID 131850321

IUPACdimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1(C(=O)OC)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H20F3NO4/c1-28-19(26)14-11-25(10-13-6-4-3-5-7-13)12-21(14,20(27)29-2)17-15(22)8-9-16(23)18(17)24/h3-9,14H,10-12H2,1-2H3
InChIKeyRTFHZHTUAWRWCY-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.82
Rot. Bonds5

About dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate

dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate (PubChem CID 131850321) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate
PubChem CID131850321
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Namedimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1(C(=O)OC)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H20F3NO4/c1-28-19(26)14-11-25(10-13-6-4-3-5-7-13)12-21(14,20(27)29-2)17-15(22)8-9-16(23)18(17)24/h3-9,14H,10-12H2,1-2H3
InChIKeyRTFHZHTUAWRWCY-UHFFFAOYSA-N
XLogP2.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate (CID 131850321) is dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate is COC(=O)C1CN(Cc2ccccc2)CC1(C(=O)OC)c1c(F)ccc(F)c1F.
What is the InChIKey of dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate?
The InChIKey is RTFHZHTUAWRWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-28-19(26)14-11-25(10-13-6-4-3-5-7-13)12-21(14,20(27)29-2)17-15(22)8-9-16(23)18(17)24/h3-9,14H,10-12H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate?
dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate has a molecular weight of 407.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 131850321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).