methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate

C20H15BrN2O4 — CID 139260195

IUPACmethyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
SMILES[C-]#[N+][C@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H15BrN2O4/c1-22-20(19(26)27-2,13-6-4-3-5-7-13)16-12-17(24)23(18(16)25)15-10-8-14(21)9-11-15/h3-11,16H,12H2,2H3/t16-,20+/m0/s1
InChIKeyJIHXIZUNROCTJI-OXJNMPFZSA-N
MW427.25 g/mol
LogP3.32
Rot. Bonds4

About methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate

methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate (PubChem CID 139260195) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
PubChem CID139260195
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Namemethyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
SMILES[C-]#[N+][C@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H15BrN2O4/c1-22-20(19(26)27-2,13-6-4-3-5-7-13)16-12-17(24)23(18(16)25)15-10-8-14(21)9-11-15/h3-11,16H,12H2,2H3/t16-,20+/m0/s1
InChIKeyJIHXIZUNROCTJI-OXJNMPFZSA-N
XLogP3.32
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate
CID 57341955
methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
CID 57342131
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal
CID 71725303
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710148
ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
CID 139260156
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-tert-butylacetamide
CID 23942980
1-(4-bromophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pyrrolidine-2,5-dione
CID 5172400
N'-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2-diphenylacetohydrazide
CID 1120045
1-(4-bromophenyl)-3-(tert-butylamino)pyrrolidine-2,5-dione
CID 2856358
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate (CID 139260195) is methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate is [C-]#[N+][C@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
The InChIKey is JIHXIZUNROCTJI-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c1-22-20(19(26)27-2,13-6-4-3-5-7-13)16-12-17(24)23(18(16)25)15-10-8-14(21)9-11-15/h3-11,16H,12H2,2H3/t16-,20+/m0/s1.
What are the key properties of methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate has a molecular weight of 427.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate is sourced from PubChem (CID 139260195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).