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

C21H22N2O4 — CID 7871288

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccccc3)CC2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-14-8-10-18(11-9-14)23-13-16(12-19(23)24)21(26)27-15(2)20(25)22-17-6-4-3-5-7-17/h3-11,15-16H,12-13H2,1-2H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyPQRLOIORMDXNCJ-HOTGVXAUSA-N
MW366.42 g/mol
LogP2.92
Rot. Bonds5

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

[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7871288) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7871288
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccccc3)CC2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-14-8-10-18(11-9-14)23-13-16(12-19(23)24)21(26)27-15(2)20(25)22-17-6-4-3-5-7-17/h3-11,15-16H,12-13H2,1-2H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyPQRLOIORMDXNCJ-HOTGVXAUSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524371
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871311
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871190
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871317
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871315
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903647
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956283
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524463
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824470
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871293
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956449

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7871288) is [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccccc3)CC2=O)cc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PQRLOIORMDXNCJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-8-10-18(11-9-14)23-13-16(12-19(23)24)21(26)27-15(2)20(25)22-17-6-4-3-5-7-17/h3-11,15-16H,12-13H2,1-2H3,(H,22,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7871288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).