methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate

C19H17NO7 — CID 7883473

IUPACmethyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO7/c1-24-19(23)13-4-2-12(3-5-13)10-25-17(21)9-20-18(22)14-6-7-15-16(8-14)27-11-26-15/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyTVNUWKOBIZBZFU-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.68
Rot. Bonds6

About methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate

methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate (PubChem CID 7883473) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
PubChem CID7883473
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Namemethyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO7/c1-24-19(23)13-4-2-12(3-5-13)10-25-17(21)9-20-18(22)14-6-7-15-16(8-14)27-11-26-15/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyTVNUWKOBIZBZFU-UHFFFAOYSA-N
XLogP1.68
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883151
(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883134
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-(4-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883708
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883115
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 25463233

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate (CID 7883473) is methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate?
The InChIKey is TVNUWKOBIZBZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-24-19(23)13-4-2-12(3-5-13)10-25-17(21)9-20-18(22)14-6-7-15-16(8-14)27-11-26-15/h2-8H,9-11H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate?
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate has a molecular weight of 371.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 7883473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).