[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C22H22N2O6 — CID 7898516

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-15-7-8-17(11-19(15)24(28)29)20(25)14-30-22(27)18-12-21(26)23(13-18)10-9-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1
InChIKeyDSDSSXRDZFKHLH-SFHVURJKSA-N
MW410.43 g/mol
LogP2.72
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 7898516) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID7898516
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-15-7-8-17(11-19(15)24(28)29)20(25)14-30-22(27)18-12-21(26)23(13-18)10-9-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1
InChIKeyDSDSSXRDZFKHLH-SFHVURJKSA-N
XLogP2.72
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
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

phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798810
[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898741
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
[2-(tert-butylamino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898524
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004280
ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40943702
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7488559
[2-(4-acetylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898719
[2-(1H-indol-3-yl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898518
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898498

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 7898516) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is DSDSSXRDZFKHLH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-15-7-8-17(11-19(15)24(28)29)20(25)14-30-22(27)18-12-21(26)23(13-18)10-9-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 7898516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).