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

C23H26N2O6 — CID 1118586

IUPACmethyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C23H26N2O6/c1-24(12-11-15-5-10-19(29-2)20(13-15)30-3)18-14-21(26)25(22(18)27)17-8-6-16(7-9-17)23(28)31-4/h5-10,13,18H,11-12,14H2,1-4H3/t18-/m1/s1
InChIKeyHDVZQUUOZDTAEB-GOSISDBHSA-N
MW426.47 g/mol
LogP2.30
Rot. Bonds8

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

methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 1118586) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID1118586
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C23H26N2O6/c1-24(12-11-15-5-10-19(29-2)20(13-15)30-3)18-14-21(26)25(22(18)27)17-8-6-16(7-9-17)23(28)31-4/h5-10,13,18H,11-12,14H2,1-4H3/t18-/m1/s1
InChIKeyHDVZQUUOZDTAEB-GOSISDBHSA-N
XLogP2.30
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3540175
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propanamide
CID 1109209
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide
CID 1044879
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 51459921
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 23998874
(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 98202419
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide
CID 23943112
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 1118586) is methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@@H](N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is HDVZQUUOZDTAEB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-24(12-11-15-5-10-19(29-2)20(13-15)30-3)18-14-21(26)25(22(18)27)17-8-6-16(7-9-17)23(28)31-4/h5-10,13,18H,11-12,14H2,1-4H3/t18-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 426.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 1118586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).