methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C24H25N3O6 — CID 1109125

IUPACmethyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H25N3O6/c1-31-24(30)17-3-5-18(6-4-17)27-22(28)13-19(23(27)29)26-10-8-25(9-11-26)14-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,19H,8-11,13-15H2,1H3/t19-/m0/s1
InChIKeyLODABDKGICFFOU-IBGZPJMESA-N
MW451.48 g/mol
LogP1.65
Rot. Bonds5

About methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 1109125) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID1109125
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Namemethyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H25N3O6/c1-31-24(30)17-3-5-18(6-4-17)27-22(28)13-19(23(27)29)26-10-8-25(9-11-26)14-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,19H,8-11,13-15H2,1H3/t19-/m0/s1
InChIKeyLODABDKGICFFOU-IBGZPJMESA-N
XLogP1.65
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171059
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1000352
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1090825
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 1040904
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 2950565
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 1041103
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 1160901
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 42929925

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 1109125) is methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LODABDKGICFFOU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O6/c1-31-24(30)17-3-5-18(6-4-17)27-22(28)13-19(23(27)29)26-10-8-25(9-11-26)14-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,19H,8-11,13-15H2,1H3/t19-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 451.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 1109125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).