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

C22H19N3O5 — CID 9064328

IUPAC[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C22H19N3O5/c1-13(26)16-8-4-5-9-18(16)24-20(27)15(3)30-22(28)19-14(2)29-21(17(19)12-23)25-10-6-7-11-25/h4-11,15H,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyZPXDIMLEIYLTGJ-OAHLLOKOSA-N
MW405.41 g/mol
LogP3.64
Rot. Bonds6

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

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 9064328) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID9064328
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C22H19N3O5/c1-13(26)16-8-4-5-9-18(16)24-20(27)15(3)30-22(28)19-14(2)29-21(17(19)12-23)25-10-6-7-11-25/h4-11,15H,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyZPXDIMLEIYLTGJ-OAHLLOKOSA-N
XLogP3.64
TPSA114.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782626
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782635
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782706
[(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-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782835
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822423
4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 87027951
(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782766
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064223
4-cyano-2-methyl-N-[4-(methylcarbamoylamino)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86918012

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 9064328) is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is CC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1c(C)oc(-n2cccc2)c1C#N.
What is the InChIKey of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is ZPXDIMLEIYLTGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13(26)16-8-4-5-9-18(16)24-20(27)15(3)30-22(28)19-14(2)29-21(17(19)12-23)25-10-6-7-11-25/h4-11,15H,1-3H3,(H,24,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 9064328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).