(4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

C20H21NO4 — CID 25162384

IUPAC(4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO4/c1-24-18-9-7-16(8-10-18)14-25-20(23)17-11-19(22)21(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3
InChIKeyCFGKKLYGXDEMDG-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.79
Rot. Bonds6

About (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

(4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 25162384) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID25162384
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO4/c1-24-18-9-7-16(8-10-18)14-25-20(23)17-11-19(22)21(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3
InChIKeyCFGKKLYGXDEMDG-UHFFFAOYSA-N
XLogP2.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 25162384) is (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate is COc1ccc(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CFGKKLYGXDEMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-18-9-7-16(8-10-18)14-25-20(23)17-11-19(22)21(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
(4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 25162384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).