ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate

C22H22N2O6 — CID 139259237

IUPACethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate
SMILESCCOC(=O)[C@](Cc1ccccc1)([C@@H]1CC(=O)N(Cc2ccccc2)C1=O)[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-2-30-21(27)22(24(28)29,14-16-9-5-3-6-10-16)18-13-19(25)23(20(18)26)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,22+/m1/s1
InChIKeyZYAHZFSWDSQRAC-GCJKJVERSA-N
MW410.43 g/mol
LogP2.38
Rot. Bonds8

About ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate

ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate (PubChem CID 139259237) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate
PubChem CID139259237
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate
SMILESCCOC(=O)[C@](Cc1ccccc1)([C@@H]1CC(=O)N(Cc2ccccc2)C1=O)[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-2-30-21(27)22(24(28)29,14-16-9-5-3-6-10-16)18-13-19(25)23(20(18)26)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,22+/m1/s1
InChIKeyZYAHZFSWDSQRAC-GCJKJVERSA-N
XLogP2.38
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 ≤ 52.38
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate
CID 139259633
ethyl (2R)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 101465101
ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 122393542
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal
CID 139259675
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione
CID 139259755
4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482294
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide
CID 2006792
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-ethyldecanal
CID 139259704
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate (CID 139259237) is ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate is CCOC(=O)[C@](Cc1ccccc1)([C@@H]1CC(=O)N(Cc2ccccc2)C1=O)[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate?
The InChIKey is ZYAHZFSWDSQRAC-GCJKJVERSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-2-30-21(27)22(24(28)29,14-16-9-5-3-6-10-16)18-13-19(25)23(20(18)26)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,22+/m1/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate?
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate has a molecular weight of 410.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate is sourced from PubChem (CID 139259237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).