(2S)-1,1-Dimethyl-2,3,4,5-tetrahydropyrrole-2-carboxylate
Basic information
- CAS
1195-94-4- Standard SMILES
C[N+]1(C)CCCCC1C(=O)[O-]- InChIKey
XULZWQRXYTVUTE-UHFFFAOYSA-N- Molecular formula
- C8H15NO2
- Average molar mass
- 157.21 g/mol
- Monoisotopic mass
- 157.11027872
Overview
Homostachydrine is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite.
Names & identifiers
- Preferred name
- (2S)-1,1-Dimethyl-2,3,4,5-tetrahydropyrrole-2-carboxylate
- IUPAC
- 1,1-dimethylpiperidin-1-ium-2-carboxylate
- English name
- (2S)-1,1-dimethyl-2,3,4,5-tetrahydropyrrole-2-carboxylate
- Molecular formula
- C7H13NO2
- Molecular weight
- 0
Names & synonyms
(2S)-1,1-DIMETHYL-2,3,4,5-TETRAHYDROPYRROLE-2-CARBOXYLATEHBOA trihexoseC08283DTXSID701235328N,N-dimethyl-piperidinium-2-carboxylatePiperidinium, 2-carboxy-1,1-dimethyl-, inner saltQ3882313Proline BetainehomostachydrineN,N-Dimethyl-piperidinium-2-carbonsaeure-betain
Database identifiers
- CAS
1195-94-4- PubChem CID
- 4479243
- DTXSID
DTXSID701235328- ChEBI
CHEBI:5757- Nikkaji
- J1.543.605K
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 40.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 207 · 207-208 °C(Solv: ethanol (64-17-5); ethyl ether (60-29-7))
- FDA UNII
- 465 W9H168 · 0465W9H168
Chemistry & industry
Additional notes
DefinitionChEBI: An ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot.
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