ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C16H19NO7 — CID 91732093

IUPACethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOCC1Cc1cc2c(c(OC)c1OC)OCO2
InChIInChI=1S/C16H19NO7/c1-4-21-16(18)12-10(7-24-17-12)5-9-6-11-14(23-8-22-11)15(20-3)13(9)19-2/h6,10H,4-5,7-8H2,1-3H3
InChIKeyNDBOKSRAQMTQKY-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.54
Rot. Bonds6

About ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 91732093) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID91732093
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Nameethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOCC1Cc1cc2c(c(OC)c1OC)OCO2
InChIInChI=1S/C16H19NO7/c1-4-21-16(18)12-10(7-24-17-12)5-9-6-11-14(23-8-22-11)15(20-3)13(9)19-2/h6,10H,4-5,7-8H2,1-3H3
InChIKeyNDBOKSRAQMTQKY-UHFFFAOYSA-N
XLogP1.54
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 91732093) is ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOCC1Cc1cc2c(c(OC)c1OC)OCO2.
What is the InChIKey of ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is NDBOKSRAQMTQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-4-21-16(18)12-10(7-24-17-12)5-9-6-11-14(23-8-22-11)15(20-3)13(9)19-2/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 91732093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).