[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H19N3O4 — CID 8782635

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-13-6-8-16(9-7-13)23-19(25)15(3)28-21(26)18-14(2)27-20(17(18)12-22)24-10-4-5-11-24/h4-11,15H,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyAYRNBBZQWGWYAY-OAHLLOKOSA-N
MW377.40 g/mol
LogP3.74
Rot. Bonds5

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782635) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782635
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-13-6-8-16(9-7-13)23-19(25)15(3)28-21(26)18-14(2)27-20(17(18)12-22)24-10-4-5-11-24/h4-11,15H,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyAYRNBBZQWGWYAY-OAHLLOKOSA-N
XLogP3.74
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Analyze [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782706
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782626
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064328
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064333
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782738
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782658
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782835
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822423
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064223
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520
4-cyano-N'-[2-(4-fluorophenoxy)propanoyl]-2-methyl-5-pyrrol-1-ylfuran-3-carbohydrazide
CID 86910342
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782635) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is AYRNBBZQWGWYAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-6-8-16(9-7-13)23-19(25)15(3)28-21(26)18-14(2)27-20(17(18)12-22)24-10-4-5-11-24/h4-11,15H,1-3H3,(H,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).