Supinine N-oxide

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Basic information

CAS: 24351-90-4
Standard SMILES: CC(C)C(O)(C(=O)OCC1=CC[N@+]2([O-])CCCC12)[C@H](C)O
InChIKey: ZKRKVSLSTMOPAL-SXSDBLRQSA-N
Molecular formula: C15H25NO5
Average molar mass: 299.36 g/mol
Monoisotopic mass: 299.1732729

Names & identifiers

Preferred name: Supinine N-oxide
IUPAC: [(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Names & synonyms

Supinine N-oxide24351-90-4Supinine, N-oxideButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, N-oxide, (7aS-(7(2R*,3S*),7aR*))-DTXSID20947206(4-Oxo-3,4,5,6,7,7a-hexahydro-4lambda~5~-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate[(4R)-4-Oxo-3,4,5,6,7,7a-hexahydro-4lambda~5~-pyrrolizin-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Database identifiers

CAS: 24351-90-4
PubChem CID: 32319
DTXSID: DTXSID20947206

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 84.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 449

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Compound notes

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