methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate

C22H22N2O6 — CID 42955864

IUPACmethyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H22N2O6/c1-23(11-14-3-5-15(6-4-14)22(27)28-2)21(26)16-9-20(25)24(12-16)17-7-8-18-19(10-17)30-13-29-18/h3-8,10,16H,9,11-13H2,1-2H3
InChIKeyVPMFICUCJCTJAT-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.21
Rot. Bonds5

About methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate

methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate (PubChem CID 42955864) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate
PubChem CID42955864
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H22N2O6/c1-23(11-14-3-5-15(6-4-14)22(27)28-2)21(26)16-9-20(25)24(12-16)17-7-8-18-19(10-17)30-13-29-18/h3-8,10,16H,9,11-13H2,1-2H3
InChIKeyVPMFICUCJCTJAT-UHFFFAOYSA-N
XLogP2.21
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55573840
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46587179
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30253438
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30796584
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43048889
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9399863
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580921

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate (CID 42955864) is methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate?
The InChIKey is VPMFICUCJCTJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-23(11-14-3-5-15(6-4-14)22(27)28-2)21(26)16-9-20(25)24(12-16)17-7-8-18-19(10-17)30-13-29-18/h3-8,10,16H,9,11-13H2,1-2H3.
What are the key properties of methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate?
methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate has a molecular weight of 410.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 42955864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).