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

C30H34N2O8 — CID 160944375

IUPACmethyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C)[C@@]2(C)CC(=O)NC2=O)cc1.COC(=O)c1ccc([C@@H](C)[C@]2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/2C15H17NO4/c2*1-9(15(2)8-12(17)16-14(15)19)10-4-6-11(7-5-10)13(18)20-3/h2*4-7,9H,8H2,1-3H3,(H,16,17,19)/t9-,15+;9-,15-/m11/s1
InChIKeySUXPMLKCUBETON-WJJASZFZSA-N
MW550.61 g/mol
LogP3.26
Rot. Bonds6

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

methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate (PubChem CID 160944375) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate
PubChem CID160944375
Molecular FormulaC30H34N2O8
Molecular Weight550.61 g/mol
Exact Mass550.23
IUPAC Namemethyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C)[C@@]2(C)CC(=O)NC2=O)cc1.COC(=O)c1ccc([C@@H](C)[C@]2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/2C15H17NO4/c2*1-9(15(2)8-12(17)16-14(15)19)10-4-6-11(7-5-10)13(18)20-3/h2*4-7,9H,8H2,1-3H3,(H,16,17,19)/t9-,15+;9-,15-/m11/s1
InChIKeySUXPMLKCUBETON-WJJASZFZSA-N
XLogP3.26
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
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CID 22059094
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate (CID 160944375) is methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate is COC(=O)c1ccc([C@@H](C)[C@@]2(C)CC(=O)NC2=O)cc1.COC(=O)c1ccc([C@@H](C)[C@]2(C)CC(=O)NC2=O)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate?
The InChIKey is SUXPMLKCUBETON-WJJASZFZSA-N. The full InChI is InChI=1S/2C15H17NO4/c2*1-9(15(2)8-12(17)16-14(15)19)10-4-6-11(7-5-10)13(18)20-3/h2*4-7,9H,8H2,1-3H3,(H,16,17,19)/t9-,15+;9-,15-/m11/s1.
What are the key properties of methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate?
methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate has a molecular weight of 550.61 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate is sourced from PubChem (CID 160944375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).