ethyl 1-benzyl-5-methylpyrrole-2-carboxylate

C15H17NO2 — CID 10728935

IUPACethyl 1-benzyl-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C)n1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)14-10-9-12(2)16(14)11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyAXIKAMDSRLNZGM-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.02
Rot. Bonds4

About ethyl 1-benzyl-5-methylpyrrole-2-carboxylate

ethyl 1-benzyl-5-methylpyrrole-2-carboxylate (PubChem CID 10728935) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 1-benzyl-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-methylpyrrole-2-carboxylate
PubChem CID10728935
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 1-benzyl-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C)n1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)14-10-9-12(2)16(14)11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyAXIKAMDSRLNZGM-UHFFFAOYSA-N
XLogP3.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-methylpyrrole-2-carboxylate (CID 10728935) is ethyl 1-benzyl-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-methylpyrrole-2-carboxylate is CCOC(=O)c1ccc(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-methylpyrrole-2-carboxylate?
The InChIKey is AXIKAMDSRLNZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-18-15(17)14-10-9-12(2)16(14)11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-methylpyrrole-2-carboxylate?
ethyl 1-benzyl-5-methylpyrrole-2-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 10728935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).