[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C23H26N2O4 — CID 2999076

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C
InChIInChI=1S/C23H26N2O4/c1-4-10-25-16(2)11-20(17(25)3)21(26)15-29-23(28)19-12-22(27)24(14-19)13-18-8-6-5-7-9-18/h4-9,11,19H,1,10,12-15H2,2-3H3
InChIKeyFIUMOQHUOUOMLG-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.07
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 2999076) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID2999076
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C
InChIInChI=1S/C23H26N2O4/c1-4-10-25-16(2)11-20(17(25)3)21(26)15-29-23(28)19-12-22(27)24(14-19)13-18-8-6-5-7-9-18/h4-9,11,19H,1,10,12-15H2,2-3H3
InChIKeyFIUMOQHUOUOMLG-UHFFFAOYSA-N
XLogP3.07
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 2999076) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FIUMOQHUOUOMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-10-25-16(2)11-20(17(25)3)21(26)15-29-23(28)19-12-22(27)24(14-19)13-18-8-6-5-7-9-18/h4-9,11,19H,1,10,12-15H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2999076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).