4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate

C19H21NO7 — CID 154715911

IUPAC4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)C1(C)C(=O)N(Cc2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H21NO7/c1-5-27-18(24)19(2)13(15(21)25-3)14(16(22)26-4)20(17(19)23)11-12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3
InChIKeyXSQNMDAXLAOTHT-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.20
Rot. Bonds6

About 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate

4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate (PubChem CID 154715911) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate
PubChem CID154715911
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)C1(C)C(=O)N(Cc2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H21NO7/c1-5-27-18(24)19(2)13(15(21)25-3)14(16(22)26-4)20(17(19)23)11-12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3
InChIKeyXSQNMDAXLAOTHT-UHFFFAOYSA-N
XLogP1.20
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate?
The IUPAC name of 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate (CID 154715911) is 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate is CCOC(=O)C1(C)C(=O)N(Cc2ccccc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate?
The InChIKey is XSQNMDAXLAOTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-5-27-18(24)19(2)13(15(21)25-3)14(16(22)26-4)20(17(19)23)11-12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate?
4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate has a molecular weight of 375.38 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 154715911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).