ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate

C15H17NO2 — CID 2526776

IUPACethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c[nH]c1C
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)14-11(2)16-10-13(14)9-12-7-5-4-6-8-12/h4-8,10,16H,3,9H2,1-2H3
InChIKeyBJXYJZMTFIJWOE-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 2526776) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID2526776
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c[nH]c1C
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)14-11(2)16-10-13(14)9-12-7-5-4-6-8-12/h4-8,10,16H,3,9H2,1-2H3
InChIKeyBJXYJZMTFIJWOE-UHFFFAOYSA-N
XLogP3.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate (CID 2526776) is ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(Cc2ccccc2)c[nH]c1C.
What is the InChIKey of ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is BJXYJZMTFIJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-18-15(17)14-11(2)16-10-13(14)9-12-7-5-4-6-8-12/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2526776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).