ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H19NO7 — CID 2390574

IUPACethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H19NO7/c1-4-24-19(23)16-10(2)17(20-11(16)3)13(21)8-25-18(22)12-5-6-14-15(7-12)27-9-26-14/h5-7,20H,4,8-9H2,1-3H3
InChIKeyJSWQHCBRBKHZJG-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.58
Rot. Bonds6

About ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2390574) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2390574
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Nameethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H19NO7/c1-4-24-19(23)16-10(2)17(20-11(16)3)13(21)8-25-18(22)12-5-6-14-15(7-12)27-9-26-14/h5-7,20H,4,8-9H2,1-3H3
InChIKeyJSWQHCBRBKHZJG-UHFFFAOYSA-N
XLogP2.58
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 31117091
ethyl 5-[2-[3-(diethylsulfamoyl)-4-fluorobenzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16529906
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9115744
methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17417939
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396893
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2390574) is ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JSWQHCBRBKHZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-4-24-19(23)16-10(2)17(20-11(16)3)13(21)8-25-18(22)12-5-6-14-15(7-12)27-9-26-14/h5-7,20H,4,8-9H2,1-3H3.
What are the key properties of ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 373.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2390574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).