methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

C15H15NO5 — CID 1491429

IUPACmethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc3c(c2)OCO3)C(=O)C1
InChIInChI=1S/C15H15NO5/c1-9-11(15(18)19-2)6-14(17)16(9)7-10-3-4-12-13(5-10)21-8-20-12/h3-5H,6-8H2,1-2H3
InChIKeyHKIPTMWKVNYUTG-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.59
Rot. Bonds3

About methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 1491429) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID1491429
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc3c(c2)OCO3)C(=O)C1
InChIInChI=1S/C15H15NO5/c1-9-11(15(18)19-2)6-14(17)16(9)7-10-3-4-12-13(5-10)21-8-20-12/h3-5H,6-8H2,1-2H3
InChIKeyHKIPTMWKVNYUTG-UHFFFAOYSA-N
XLogP1.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 1491429) is methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(Cc2ccc3c(c2)OCO3)C(=O)C1.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is HKIPTMWKVNYUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9-11(15(18)19-2)6-14(17)16(9)7-10-3-4-12-13(5-10)21-8-20-12/h3-5H,6-8H2,1-2H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 1491429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).