2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate

C17H19NO6 — CID 11845724

IUPAC2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)C1NC(c2ccccc2)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C17H19NO6/c1-4-24-17(21)14-12(16(20)23-3)11(15(19)22-2)13(18-14)10-8-6-5-7-9-10/h5-9,12,14,18H,4H2,1-3H3
InChIKeyWOVYKCMHHUASPB-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.89
Rot. Bonds5

About 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate (PubChem CID 11845724) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
PubChem CID11845724
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)C1NC(c2ccccc2)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C17H19NO6/c1-4-24-17(21)14-12(16(20)23-3)11(15(19)22-2)13(18-14)10-8-6-5-7-9-10/h5-9,12,14,18H,4H2,1-3H3
InChIKeyWOVYKCMHHUASPB-UHFFFAOYSA-N
XLogP0.89
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate (CID 11845724) is 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate is CCOC(=O)C1NC(c2ccccc2)=C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate?
The InChIKey is WOVYKCMHHUASPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-24-17(21)14-12(16(20)23-3)11(15(19)22-2)13(18-14)10-8-6-5-7-9-10/h5-9,12,14,18H,4H2,1-3H3.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate has a molecular weight of 333.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 11845724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).