[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H24N2O4 — CID 7824470

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccccc3)CC2=O)c1C
InChIInChI=1S/C22H24N2O4/c1-14-8-7-11-19(15(14)2)24-13-17(12-20(24)25)22(27)28-16(3)21(26)23-18-9-5-4-6-10-18/h4-11,16-17H,12-13H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyBROULRDBECTENZ-IRXDYDNUSA-N
MW380.44 g/mol
LogP3.23
Rot. Bonds5

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

[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7824470) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7824470
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccccc3)CC2=O)c1C
InChIInChI=1S/C22H24N2O4/c1-14-8-7-11-19(15(14)2)24-13-17(12-20(24)25)22(27)28-16(3)21(26)23-18-9-5-4-6-10-18/h4-11,16-17H,12-13H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyBROULRDBECTENZ-IRXDYDNUSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411511
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8951412
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8951407
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824466
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824465
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 30016058
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8635466
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 42915881
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 97066646
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 71904834

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7824470) is [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccccc3)CC2=O)c1C.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BROULRDBECTENZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-8-7-11-19(15(14)2)24-13-17(12-20(24)25)22(27)28-16(3)21(26)23-18-9-5-4-6-10-18/h4-11,16-17H,12-13H2,1-3H3,(H,23,26)/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.23, 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-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7824470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).