methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H20N2O5 — CID 1109153

IUPACmethyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](NCc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-26-16-9-3-13(4-10-16)12-21-17-11-18(23)22(19(17)24)15-7-5-14(6-8-15)20(25)27-2/h3-10,17,21H,11-12H2,1-2H3/t17-/m1/s1
InChIKeyLGILRBMKNCUBCT-QGZVFWFLSA-N
MW368.39 g/mol
LogP1.90
Rot. Bonds6

About methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 1109153) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID1109153
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](NCc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-26-16-9-3-13(4-10-16)12-21-17-11-18(23)22(19(17)24)15-7-5-14(6-8-15)20(25)27-2/h3-10,17,21H,11-12H2,1-2H3/t17-/m1/s1
InChIKeyLGILRBMKNCUBCT-QGZVFWFLSA-N
XLogP1.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
(3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-2,5-dione
CID 683439
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 699190
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015
(3S)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 97290160

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 1109153) is methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@@H](NCc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LGILRBMKNCUBCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-16-9-3-13(4-10-16)12-21-17-11-18(23)22(19(17)24)15-7-5-14(6-8-15)20(25)27-2/h3-10,17,21H,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 368.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 1109153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).