dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate

C15H17NO4 — CID 12522455

IUPACdimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(C)C1
InChIInChI=1S/C15H17NO4/c1-16-9-11(14(17)19-2)12(15(18)20-3)13(16)10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3
InChIKeyUQEXPDXLSJNYFS-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.32
Rot. Bonds3

About dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate

dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate (PubChem CID 12522455) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
PubChem CID12522455
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namedimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(C)C1
InChIInChI=1S/C15H17NO4/c1-16-9-11(14(17)19-2)12(15(18)20-3)13(16)10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3
InChIKeyUQEXPDXLSJNYFS-UHFFFAOYSA-N
XLogP1.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate (CID 12522455) is dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(C)C1.
What is the InChIKey of dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is UQEXPDXLSJNYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-16-9-11(14(17)19-2)12(15(18)20-3)13(16)10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3.
What are the key properties of dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 12522455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).