diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C24H28N2O7 — CID 2997730

IUPACdiethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H28N2O7/c1-4-31-23(29)20-15(3)21(24(30)32-5-2)25-18(20)14-33-22(28)17-11-19(27)26(13-17)12-16-9-7-6-8-10-16/h6-10,17,25H,4-5,11-14H2,1-3H3
InChIKeyHKMRCMJMNAXBRM-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.77
Rot. Bonds9

About diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2997730) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2997730
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Namediethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H28N2O7/c1-4-31-23(29)20-15(3)21(24(30)32-5-2)25-18(20)14-33-22(28)17-11-19(27)26(13-17)12-16-9-7-6-8-10-16/h6-10,17,25H,4-5,11-14H2,1-3H3
InChIKeyHKMRCMJMNAXBRM-UHFFFAOYSA-N
XLogP2.77
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2081357
ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40943702
ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 41082232
ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885570
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729169
phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8765157
(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9056820
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 2997730) is diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is HKMRCMJMNAXBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-4-31-23(29)20-15(3)21(24(30)32-5-2)25-18(20)14-33-22(28)17-11-19(27)26(13-17)12-16-9-7-6-8-10-16/h6-10,17,25H,4-5,11-14H2,1-3H3.
What are the key properties of diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 456.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2997730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).