butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C23H24N2O6 — CID 2937089

IUPACbutyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-2-3-10-29-23(28)16-5-7-17(8-6-16)25-21(26)12-18(22(25)27)24-13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18,24H,2-3,10,12-14H2,1H3
InChIKeyFYKGBTQSEYXJRN-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.79
Rot. Bonds8

About butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2937089) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2937089
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namebutyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-2-3-10-29-23(28)16-5-7-17(8-6-16)25-21(26)12-18(22(25)27)24-13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18,24H,2-3,10,12-14H2,1H3
InChIKeyFYKGBTQSEYXJRN-UHFFFAOYSA-N
XLogP2.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877197
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
CID 2273409
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2858303
(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1365605
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
CID 1118659
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 5066691

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2937089) is butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FYKGBTQSEYXJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-2-3-10-29-23(28)16-5-7-17(8-6-16)25-21(26)12-18(22(25)27)24-13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18,24H,2-3,10,12-14H2,1H3.
What are the key properties of butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 424.45 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2937089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).