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tert-butyl 3-(1H-pyrrol-3-yl)prop-2-enoate (HCID 66646341)|Huagongshe
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Compound
tert-butyl 3-(1H-pyrrol-3-yl)prop-2-enoate
HCID
66646341
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Reactions
Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
CC(C)(C)OC(=O)C=Cc1cc[nH]c1
InChIKey
VHHOANRGJDNEQY-UHFFFAOYSA-N
Molecular formula
C11H15NO2
Average molar mass
193.24 g/mol
Names & identifiers
Preferred name
tert-butyl 3-(1H-pyrrol-3-yl)prop-2-enoate
IUPAC
tert-butyl 3-(1H-pyrrol-3-yl)prop-2-enoate
Names & synonyms
SCHEMBL296749
AKOS032960806
Database identifiers
PubChem CID
66646341
Properties
Computed structural properties
XLogP
2
Topological polar surface area
42.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
14
Formal charge
0
Complexity
228
Show all 8
Show all 8 / 8
Related reactions
13 records
New reaction record
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
180570
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
183932
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
187184
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
199075
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
666309
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
667691
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
943974
As reactant
Validation data from https://doi.org/10.1039/C8SC04228D
HRID
956477
As reactant
Validation data from https://doi.org/10.1039/C8SC04228D
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