ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate

C16H17NO3 — CID 10588179

IUPACethyl 4-acetyl-1-benzylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)cn1Cc1ccccc1
InChIInChI=1S/C16H17NO3/c1-3-20-16(19)15-9-14(12(2)18)11-17(15)10-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
InChIKeyFACBOJHJUYLRDB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.92
Rot. Bonds5

About ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate

ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate (PubChem CID 10588179) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1-benzylpyrrole-2-carboxylate
PubChem CID10588179
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-acetyl-1-benzylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)cn1Cc1ccccc1
InChIInChI=1S/C16H17NO3/c1-3-20-16(19)15-9-14(12(2)18)11-17(15)10-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
InChIKeyFACBOJHJUYLRDB-UHFFFAOYSA-N
XLogP2.92
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate (CID 10588179) is ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate is CCOC(=O)c1cc(C(C)=O)cn1Cc1ccccc1.
What is the InChIKey of ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate?
The InChIKey is FACBOJHJUYLRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-20-16(19)15-9-14(12(2)18)11-17(15)10-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate?
ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate is sourced from PubChem (CID 10588179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).