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

C22H23N3O6 — CID 30016058

IUPAC[(2R)-1-(2-nitroanilino)-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[N+](=O)[O-])CC2=O)c1C
InChIInChI=1S/C22H23N3O6/c1-13-7-6-10-18(14(13)2)24-12-16(11-20(24)26)22(28)31-15(3)21(27)23-17-8-4-5-9-19(17)25(29)30/h4-10,15-16H,11-12H2,1-3H3,(H,23,27)/t15-,16+/m1/s1
InChIKeyQMOLTNOLKRYBDJ-CVEARBPZSA-N
MW425.44 g/mol
LogP3.13
Rot. Bonds6

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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 30016058) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID30016058
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[(2R)-1-(2-nitroanilino)-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[N+](=O)[O-])CC2=O)c1C
InChIInChI=1S/C22H23N3O6/c1-13-7-6-10-18(14(13)2)24-12-16(11-20(24)26)22(28)31-15(3)21(27)23-17-8-4-5-9-19(17)25(29)30/h4-10,15-16H,11-12H2,1-3H3,(H,23,27)/t15-,16+/m1/s1
InChIKeyQMOLTNOLKRYBDJ-CVEARBPZSA-N
XLogP3.13
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
[(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
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824470
[(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
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8635466
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076207
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830281

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 30016058) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-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[N+](=O)[O-])CC2=O)c1C.
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QMOLTNOLKRYBDJ-CVEARBPZSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-13-7-6-10-18(14(13)2)24-12-16(11-20(24)26)22(28)31-15(3)21(27)23-17-8-4-5-9-19(17)25(29)30/h4-10,15-16H,11-12H2,1-3H3,(H,23,27)/t15-,16+/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 30016058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).