ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Basic information
- Standard SMILES
CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C- InChIKey
LUNFYIYRSZNSKV-UHFFFAOYSA-N- Molecular formula
- C13H21NO2
- Average molar mass
- 223.31 g/mol
Names & identifiers
- Preferred name
- ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
- IUPAC
- ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate
Names & synonyms
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylateethyl 3,5-dimethyl-4-(2-methylpropyl)pyrrole-2-carboxylateTimTec1_001718MLS000728697CHEMBL1432453SCHEMBL11648747LUNFYIYRSZNSKV-UHFFFAOYSA-NHMS1538O02HMS2693K20AKOS001623759SMR000306976ST020161
Show more names
EU-00525852,4-Dimethyl-3-isobutyl-5-carbethoxy-pyrroleSR-01000451407SR-01000451407-1
Database identifiers
- PubChem CID
- 678569
- ChEMBL
CHEMBL1432453- Nikkaji
- J820.720H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 240
Experimental & physicochemical properties
Solubility24 [ug/mL] (The mean of the results at pH 7.4)
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Related reactions
2 records
Compound notes
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