1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate

C17H21NO4 — CID 129030992

IUPAC1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(CC)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-3-14-10-18(11-15(14)16(19)21-4-2)17(20)22-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyQAKOOUVIPSZVPW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate (PubChem CID 129030992) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate
PubChem CID129030992
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(CC)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-3-14-10-18(11-15(14)16(19)21-4-2)17(20)22-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyQAKOOUVIPSZVPW-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate (CID 129030992) is 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate is CCOC(=O)C1=C(CC)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The InChIKey is QAKOOUVIPSZVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-14-10-18(11-15(14)16(19)21-4-2)17(20)22-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 4-ethyl-2,5-dihydropyrrole-1,3-dicarboxylate is sourced from PubChem (CID 129030992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).