methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate

C15H15N3O2 — CID 5347047

IUPACmethyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c(C)n1Cc1ccccc1
InChIInChI=1S/C15H15N3O2/c1-10-12(8-16)13(17)14(15(19)20-2)18(10)9-11-6-4-3-5-7-11/h3-7H,9,17H2,1-2H3
InChIKeyUIZIRTZQTYFXEX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.09
Rot. Bonds3

About methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate

methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate (PubChem CID 5347047) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
PubChem CID5347047
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namemethyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c(C)n1Cc1ccccc1
InChIInChI=1S/C15H15N3O2/c1-10-12(8-16)13(17)14(15(19)20-2)18(10)9-11-6-4-3-5-7-11/h3-7H,9,17H2,1-2H3
InChIKeyUIZIRTZQTYFXEX-UHFFFAOYSA-N
XLogP2.09
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
CID 23033066
methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 15893163
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
CID 175003273
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 44623229
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide
CID 4552301
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate
CID 102501750
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
CID 45139279
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate (CID 5347047) is methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)c(C)n1Cc1ccccc1.
What is the InChIKey of methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate?
The InChIKey is UIZIRTZQTYFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-12(8-16)13(17)14(15(19)20-2)18(10)9-11-6-4-3-5-7-11/h3-7H,9,17H2,1-2H3.
What are the key properties of methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate?
methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 5347047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).