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

C21H18N2O4 — CID 57341955

IUPACmethyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H18N2O4/c1-14-9-11-16(12-10-14)23-18(24)13-17(19(23)25)21(22-2,20(26)27-3)15-7-5-4-6-8-15/h4-12,17H,13H2,1,3H3/t17-,21-/m0/s1
InChIKeyBJXUNCNSBCTTJC-UWJYYQICSA-N
MW362.39 g/mol
LogP2.86
Rot. Bonds4

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

methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate (PubChem CID 57341955) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate
PubChem CID57341955
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namemethyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H18N2O4/c1-14-9-11-16(12-10-14)23-18(24)13-17(19(23)25)21(22-2,20(26)27-3)15-7-5-4-6-8-15/h4-12,17H,13H2,1,3H3/t17-,21-/m0/s1
InChIKeyBJXUNCNSBCTTJC-UWJYYQICSA-N
XLogP2.86
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.86
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 (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
CID 139260195
methyl (2R)-2-[(3R)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
CID 57342131
ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
CID 139260156
ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
CID 139260179
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 134262848
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
3-(benzylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2890402
ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 139260181
3-(tert-butylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 71669968
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate (CID 57341955) is methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate is [C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate?
The InChIKey is BJXUNCNSBCTTJC-UWJYYQICSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14-9-11-16(12-10-14)23-18(24)13-17(19(23)25)21(22-2,20(26)27-3)15-7-5-4-6-8-15/h4-12,17H,13H2,1,3H3/t17-,21-/m0/s1.
What are the key properties of methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate?
methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate has a molecular weight of 362.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 57341955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).