Basic information
- Standard SMILES
Cc1c(C(O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc2c1COC2=O- InChIKey
WHSBKRLPCITKQK-PIVQAISJSA-N- Molecular formula
- C21H30N2O6
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.21038668
Names & identifiers
- Preferred name
- (S)-tert-butyl 4-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
- IUPAC
- tert-butyl (3S)-3-(hydroxymethyl)-4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
Names & synonyms
SCHEMBL14719933WHSBKRLPCITKQK-PIVQAISJSA-N(S)-tert-butyl 4-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-3-(hydroxymethyl)piperazine-1-carboxylatetert-butyl(3S)-3-(hydroxymethyl)-4-[2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
Database identifiers
- PubChem CID
- 71270662
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 606
Related reactions
6 records
Compound notes
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