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Tert-butyl 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (HCID 87120367)|Huagongshe
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Compound
Tert-butyl 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
HCID
87120367
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Basic information
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Properties
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Compound notes
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Basic information
Standard SMILES
CC(C)(C)OCC(NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)OC(C)(C)C
InChIKey
SBTKGXDAMHIEAT-UHFFFAOYSA-N
Molecular formula
C21H27ClN2O5
Average molar mass
422.9 g/mol
Monoisotopic mass
422.1608497
Names & identifiers
Preferred name
Tert-butyl 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
IUPAC
tert-butyl 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
Names & synonyms
SCHEMBL524246
Database identifiers
PubChem CID
87120367
Properties
Computed structural properties
XLogP
4.6
Topological polar surface area
97.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
8
Heavy atoms
29
Formal charge
0
Complexity
587
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Related reactions
1 records
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As reactant
As product
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As solvent
HRID
171231
As product
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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