methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

C21H20N2O6 — CID 108983535

IUPACmethyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H20N2O6/c1-27-18(24)13-2-4-14(5-3-13)22-19(25)21(8-9-21)20(26)23-15-6-7-16-17(12-15)29-11-10-28-16/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyTVXMSHQPPRKJTJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 108983535) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID108983535
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H20N2O6/c1-27-18(24)13-2-4-14(5-3-13)22-19(25)21(8-9-21)20(26)23-15-6-7-16-17(12-15)29-11-10-28-16/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyTVXMSHQPPRKJTJ-UHFFFAOYSA-N
XLogP2.60
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.60
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

methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198757
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983501
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108982761
methyl 4-[[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982108
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(dimethylamino)propyl]cyclopropane-1,1-dicarboxamide
CID 108973872
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
CID 31380061
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (CID 108983535) is methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is TVXMSHQPPRKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-27-18(24)13-2-4-14(5-3-13)22-19(25)21(8-9-21)20(26)23-15-6-7-16-17(12-15)29-11-10-28-16/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108983535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).