methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

C19H17NO6 — CID 46085665

IUPACmethyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CNC(=O)c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C19H17NO6/c1-23-19(22)12-3-4-15-13(6-12)7-14(26-15)9-20-18(21)11-2-5-16-17(8-11)25-10-24-16/h2-6,8,14H,7,9-10H2,1H3,(H,20,21)
InChIKeyBMINPDMIUYWSLC-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 46085665) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID46085665
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Namemethyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CNC(=O)c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C19H17NO6/c1-23-19(22)12-3-4-15-13(6-12)7-14(26-15)9-20-18(21)11-2-5-16-17(8-11)25-10-24-16/h2-6,8,14H,7,9-10H2,1H3,(H,20,21)
InChIKeyBMINPDMIUYWSLC-UHFFFAOYSA-N
XLogP1.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
methyl (2R)-2-[[(2,4-dimethylbenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92757935
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259
methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085576
methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085670
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
CID 42381976
4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 92758303
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (CID 46085665) is methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)CC(CNC(=O)c1ccc3c(c1)OCO3)O2.
What is the InChIKey of methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is BMINPDMIUYWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-23-19(22)12-3-4-15-13(6-12)7-14(26-15)9-20-18(21)11-2-5-16-17(8-11)25-10-24-16/h2-6,8,14H,7,9-10H2,1H3,(H,20,21).
What are the key properties of methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 46085665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).