ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate

C16H18N2O3 — CID 71076417

IUPACethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)c(C(C)=O)cn1Cc1ccccc1
InChIInChI=1S/C16H18N2O3/c1-3-21-16(20)15-14(17)13(11(2)19)10-18(15)9-12-7-5-4-6-8-12/h4-8,10H,3,9,17H2,1-2H3
InChIKeyHMEWIMPDSHUNJL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate

ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate (PubChem CID 71076417) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
PubChem CID71076417
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)c(C(C)=O)cn1Cc1ccccc1
InChIInChI=1S/C16H18N2O3/c1-3-21-16(20)15-14(17)13(11(2)19)10-18(15)9-12-7-5-4-6-8-12/h4-8,10H,3,9,17H2,1-2H3
InChIKeyHMEWIMPDSHUNJL-UHFFFAOYSA-N
XLogP2.50
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
CID 23033066
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
5-acetyl-1-benzylpyrimidine-2,4-dione
CID 3334243
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate (CID 71076417) is ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate is CCOC(=O)c1c(N)c(C(C)=O)cn1Cc1ccccc1.
What is the InChIKey of ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate?
The InChIKey is HMEWIMPDSHUNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-21-16(20)15-14(17)13(11(2)19)10-18(15)9-12-7-5-4-6-8-12/h4-8,10H,3,9,17H2,1-2H3.
What are the key properties of ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate?
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate is sourced from PubChem (CID 71076417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).