ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate

C14H15N3O2 — CID 12794972

IUPACethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)N1CC(c2ccccc2)C(C#N)=C1N
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)17-9-12(11(8-15)13(17)16)10-6-4-3-5-7-10/h3-7,12H,2,9,16H2,1H3
InChIKeySCVBEVGQPQPLQY-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.94
Rot. Bonds2

About ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate

ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 12794972) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID12794972
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)N1CC(c2ccccc2)C(C#N)=C1N
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)17-9-12(11(8-15)13(17)16)10-6-4-3-5-7-10/h3-7,12H,2,9,16H2,1H3
InChIKeySCVBEVGQPQPLQY-UHFFFAOYSA-N
XLogP1.94
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate
CID 11750786
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
[(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate
CID 46201360
ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate
CID 4885981
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005829
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate (CID 12794972) is ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate is CCOC(=O)N1CC(c2ccccc2)C(C#N)=C1N.
What is the InChIKey of ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is SCVBEVGQPQPLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-19-14(18)17-9-12(11(8-15)13(17)16)10-6-4-3-5-7-10/h3-7,12H,2,9,16H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate?
ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 12794972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).