(S)-tert-butyl 4-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-3-(hydroxymethyl)piperazine-1-carboxylate

HCID 71270662

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

Related reactions

6 records

Compound notes

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