methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

C20H18N2O6 — CID 108983501

IUPACmethyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H18N2O6/c1-26-17(23)13-4-2-3-5-14(13)22-19(25)20(8-9-20)18(24)21-12-6-7-15-16(10-12)28-11-27-15/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyMGDZGGCOGKZELQ-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 108983501) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID108983501
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H18N2O6/c1-26-17(23)13-4-2-3-5-14(13)22-19(25)20(8-9-20)18(24)21-12-6-7-15-16(10-12)28-11-27-15/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyMGDZGGCOGKZELQ-UHFFFAOYSA-N
XLogP2.56
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982481
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109041308
1-N'-(1,3-benzodioxol-5-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975024
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 30093549
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
ethyl 2-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983851
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982189
methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931596
methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108979812

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (CID 108983501) is methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is MGDZGGCOGKZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-26-17(23)13-4-2-3-5-14(13)22-19(25)20(8-9-20)18(24)21-12-6-7-15-16(10-12)28-11-27-15/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 382.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108983501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).