ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate

C16H18Cl3NO4 — CID 21469653

IUPACethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(OC)CN1C(=O)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl3NO4/c1-3-24-16(22)14-6-10(23-2)8-20(14)15(21)7-11-12(18)4-9(17)5-13(11)19/h4-5,10,14H,3,6-8H2,1-2H3
InChIKeyRZYAAAYEPOJIIS-UHFFFAOYSA-N
MW394.68 g/mol
LogP3.37
Rot. Bonds5

About ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate

ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 21469653) has the molecular formula C16H18Cl3NO4 and a molecular weight of 394.68 g/mol. Its IUPAC name is ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate
PubChem CID21469653
Molecular FormulaC16H18Cl3NO4
Molecular Weight394.68 g/mol
Exact Mass393.03
IUPAC Nameethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(OC)CN1C(=O)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl3NO4/c1-3-24-16(22)14-6-10(23-2)8-20(14)15(21)7-11-12(18)4-9(17)5-13(11)19/h4-5,10,14H,3,6-8H2,1-2H3
InChIKeyRZYAAAYEPOJIIS-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate (CID 21469653) is ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CC(OC)CN1C(=O)Cc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is RZYAAAYEPOJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3NO4/c1-3-24-16(22)14-6-10(23-2)8-20(14)15(21)7-11-12(18)4-9(17)5-13(11)19/h4-5,10,14H,3,6-8H2,1-2H3.
What are the key properties of ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 394.68 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 21469653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).