Basic information
- CAS
105869-44-1- Standard SMILES
C[N+]1(C)CC(O)CC1C(=O)[O-]- InChIKey
MUNWAHDYFVYIKH-UHFFFAOYSA-N- Molecular formula
- C7H13NO3
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.08954328
Overview
See also: Betonicine (annotation moved to).
Names & identifiers
- Preferred name
- pyrrolidinium, 2-carboxy-4-hydroxy-1,1-dimethyl-, inner salt
- IUPAC
- 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Names & synonyms
105869-44-1Pyrrolidinium, 2-carboxy-4-hydroxy-1,1-dimethyl-, inner saltRefChem:3781674-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylateBetonicin;(2S-trans)-; Achillein;(2S-trans)-; Achillein;BetonicineDTXSID601185269DB-051978
Database identifiers
- CAS
105869-44-1- PubChem CID
- 457906
- DTXSID
DTXSID601185269- Nikkaji
- J2.366.314G
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 173
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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