ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate

C25H26N2O7 — CID 42345198

IUPACethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H26N2O7/c1-3-32-23(30)15-26(2)21(28)12-25(18-7-5-4-6-8-18)13-22(29)27(24(25)31)14-17-9-10-19-20(11-17)34-16-33-19/h4-11H,3,12-16H2,1-2H3/t25-/m0/s1
InChIKeyBEDZGJBRVBZNNJ-VWLOTQADSA-N
MW466.49 g/mol
LogP2.02
Rot. Bonds8

About ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate

ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate (PubChem CID 42345198) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate
PubChem CID42345198
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Nameethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H26N2O7/c1-3-32-23(30)15-26(2)21(28)12-25(18-7-5-4-6-8-18)13-22(29)27(24(25)31)14-17-9-10-19-20(11-17)34-16-33-19/h4-11H,3,12-16H2,1-2H3/t25-/m0/s1
InChIKeyBEDZGJBRVBZNNJ-VWLOTQADSA-N
XLogP2.02
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.02
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

2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 42438277
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42380351
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 45182493
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42407469
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 42360454
ethyl 2-[[2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 45250180
ethyl 2-[[2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 126463819
2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 42164731
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
N-[2-(diethylamino)ethyl]-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-ethylacetamide
CID 45196252
2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45211853
2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45177342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate (CID 42345198) is ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate?
The InChIKey is BEDZGJBRVBZNNJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-3-32-23(30)15-26(2)21(28)12-25(18-7-5-4-6-8-18)13-22(29)27(24(25)31)14-17-9-10-19-20(11-17)34-16-33-19/h4-11H,3,12-16H2,1-2H3/t25-/m0/s1.
What are the key properties of ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate?
ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate has a molecular weight of 466.49 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 42345198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).