1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate

C14H15NO4 — CID 51002583

IUPAC1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-8H,5,9-10H2,1H3
InChIKeyANIXOIHULJVBGF-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.09
Rot. Bonds3

About 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate

1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate (PubChem CID 51002583) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
PubChem CID51002583
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-8H,5,9-10H2,1H3
InChIKeyANIXOIHULJVBGF-UHFFFAOYSA-N
XLogP2.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate (CID 51002583) is 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate is COC(=O)C1=CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The InChIKey is ANIXOIHULJVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-8H,5,9-10H2,1H3.
What are the key properties of 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate has a molecular weight of 261.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate is sourced from PubChem (CID 51002583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).