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

C22H21N3O5 — CID 8782658

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1
InChIInChI=1S/C22H21N3O5/c1-14-19(18(12-23)21(29-14)25-10-4-5-11-25)22(27)30-15(2)20(26)24-13-16-6-8-17(28-3)9-7-16/h4-11,15H,13H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyPWBCEOWNZHDPLO-OAHLLOKOSA-N
MW407.43 g/mol
LogP3.12
Rot. Bonds7

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

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782658) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782658
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1
InChIInChI=1S/C22H21N3O5/c1-14-19(18(12-23)21(29-14)25-10-4-5-11-25)22(27)30-15(2)20(26)24-13-16-6-8-17(28-3)9-7-16/h4-11,15H,13H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyPWBCEOWNZHDPLO-OAHLLOKOSA-N
XLogP3.12
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292197
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 8014119
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193774
4-cyano-2-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 32914668
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913551
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064223
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 40576521
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278633
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417733
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782658) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is PWBCEOWNZHDPLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-19(18(12-23)21(29-14)25-10-4-5-11-25)22(27)30-15(2)20(26)24-13-16-6-8-17(28-3)9-7-16/h4-11,15H,13H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).