methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H17N3O6 — CID 17417939

IUPACmethyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C17H17N3O6/c1-8-13(17(23)24-3)9(2)18-14(8)16(22)20-19-15(21)10-4-5-11-12(6-10)26-7-25-11/h4-6,18H,7H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyDXWGQXAWTHVDRV-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.22
Rot. Bonds3

About methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 17417939) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID17417939
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Namemethyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C17H17N3O6/c1-8-13(17(23)24-3)9(2)18-14(8)16(22)20-19-15(21)10-4-5-11-12(6-10)26-7-25-11/h4-6,18H,7H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyDXWGQXAWTHVDRV-UHFFFAOYSA-N
XLogP1.22
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55834584
methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27690183

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 17417939) is methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DXWGQXAWTHVDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-8-13(17(23)24-3)9(2)18-14(8)16(22)20-19-15(21)10-4-5-11-12(6-10)26-7-25-11/h4-6,18H,7H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17417939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).