1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H15NO5 — CID 2112038

IUPAC1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)Oc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H15NO5/c1-8-14(10(3)18)9(2)17-15(8)16(19)22-11-4-5-12-13(6-11)21-7-20-12/h4-6,17H,7H2,1-3H3
InChIKeyNLAMLGXHGUOXJY-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.78
Rot. Bonds3

About 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2112038) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2112038
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)Oc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H15NO5/c1-8-14(10(3)18)9(2)17-15(8)16(19)22-11-4-5-12-13(6-11)21-7-20-12/h4-6,17H,7H2,1-3H3
InChIKeyNLAMLGXHGUOXJY-UHFFFAOYSA-N
XLogP2.78
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597577
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500565
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
CID 8924899
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
CID 8559811
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3239225
methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17417939
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
4-acetyl-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60578105
ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 35062161
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
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091701

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2112038) is 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)Oc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NLAMLGXHGUOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-8-14(10(3)18)9(2)17-15(8)16(19)22-11-4-5-12-13(6-11)21-7-20-12/h4-6,17H,7H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2112038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).