[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H21N3O4 — CID 7871315

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-14-3-9-19(10-4-14)25-13-17(11-20(25)26)22(28)29-15(2)21(27)24-18-7-5-16(12-23)6-8-18/h3-10,15,17H,11,13H2,1-2H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyWHBOZJZXGOVUDC-DOTOQJQBSA-N
MW391.43 g/mol
LogP2.79
Rot. Bonds5

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7871315) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7871315
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-14-3-9-19(10-4-14)25-13-17(11-20(25)26)22(28)29-15(2)21(27)24-18-7-5-16(12-23)6-8-18/h3-10,15,17H,11,13H2,1-2H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyWHBOZJZXGOVUDC-DOTOQJQBSA-N
XLogP2.79
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871317
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524371
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871311
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903647
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956616
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524463
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871190
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956449
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956283
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871293

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7871315) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WHBOZJZXGOVUDC-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-3-9-19(10-4-14)25-13-17(11-20(25)26)22(28)29-15(2)21(27)24-18-7-5-16(12-23)6-8-18/h3-10,15,17H,11,13H2,1-2H3,(H,24,27)/t15-,17+/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7871315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).