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

C20H15FN2O4 — CID 57342131

IUPACmethyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C20H15FN2O4/c1-22-20(19(26)27-2,13-7-4-3-5-8-13)16-12-17(24)23(18(16)25)15-10-6-9-14(21)11-15/h3-11,16H,12H2,2H3/t16-,20-/m0/s1
InChIKeyRUTFOGUPSXZVKO-JXFKEZNVSA-N
MW366.35 g/mol
LogP2.69
Rot. Bonds4

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

methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate (PubChem CID 57342131) has the molecular formula C20H15FN2O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
PubChem CID57342131
Molecular FormulaC20H15FN2O4
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Namemethyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C20H15FN2O4/c1-22-20(19(26)27-2,13-7-4-3-5-8-13)16-12-17(24)23(18(16)25)15-10-6-9-14(21)11-15/h3-11,16H,12H2,2H3/t16-,20-/m0/s1
InChIKeyRUTFOGUPSXZVKO-JXFKEZNVSA-N
XLogP2.69
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.69
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 (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
CID 139260195
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
CID 139260156
3-(2-fluoroanilino)-1-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 43844737
3-(3-fluoroanilino)-1-phenylpyrrolidine-2,5-dione
CID 43410376
methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
CID 1084403
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
1-(3-fluorophenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773613
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
3-(3-fluorophenyl)-5-hydroxy-1-methylimidazolidine-2,4-dione
CID 19846702

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate (CID 57342131) is methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate is [C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2cccc(F)c2)C1=O.
What is the InChIKey of methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
The InChIKey is RUTFOGUPSXZVKO-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H15FN2O4/c1-22-20(19(26)27-2,13-7-4-3-5-8-13)16-12-17(24)23(18(16)25)15-10-6-9-14(21)11-15/h3-11,16H,12H2,2H3/t16-,20-/m0/s1.
What are the key properties of methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate?
methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate has a molecular weight of 366.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate is sourced from PubChem (CID 57342131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).