[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C21H24N2O6 — CID 42915293

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CCN2CC(C(=O)OCC(=O)c3ccc[nH]3)CC2=O)cc1OC
InChIInChI=1S/C21H24N2O6/c1-27-18-6-5-14(10-19(18)28-2)7-9-23-12-15(11-20(23)25)21(26)29-13-17(24)16-4-3-8-22-16/h3-6,8,10,15,22H,7,9,11-13H2,1-2H3
InChIKeyNJXIZTLGMROOKL-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.85
Rot. Bonds9

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 42915293) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID42915293
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CCN2CC(C(=O)OCC(=O)c3ccc[nH]3)CC2=O)cc1OC
InChIInChI=1S/C21H24N2O6/c1-27-18-6-5-14(10-19(18)28-2)7-9-23-12-15(11-20(23)25)21(26)29-13-17(24)16-4-3-8-22-16/h3-6,8,10,15,22H,7,9,11-13H2,1-2H3
InChIKeyNJXIZTLGMROOKL-UHFFFAOYSA-N
XLogP1.85
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 4791084
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7488559
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871479
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 39903048
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 47004312
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
4-(4-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119376087
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 42915293) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(CCN2CC(C(=O)OCC(=O)c3ccc[nH]3)CC2=O)cc1OC.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NJXIZTLGMROOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-27-18-6-5-14(10-19(18)28-2)7-9-23-12-15(11-20(23)25)21(26)29-13-17(24)16-4-3-8-22-16/h3-6,8,10,15,22H,7,9,11-13H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42915293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).