Basic information
- CAS
113000-77-4- Standard SMILES
O=C(O)[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O- InChIKey
ZHFMVVUVCALAMY-KKQCNMDGSA-N- Molecular formula
- C6H11NO5
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.06372245
Names & identifiers
- Preferred name
- 2-Piperidinecarboxylic acid, 3,4,5-trihydroxy-, (2S-(2alpha,3beta,4alpha,5alpha))-
- IUPAC
- (2S,3R,4R,5R)-3,4,5-trihydroxypiperidine-2-carboxylic acid
Names & synonyms
113000-77-42S,3R,4R,5R-3,4,5-Trihydroxypipecolic acid2-Piperidinecarboxylic acid, 3,4,5-trihydroxy-, (2S-(2alpha,3beta,4alpha,5alpha))-(2S,3R,4R,5R)-3,4,5-trihydroxypiperidine-2-carboxylic acidSCHEMBL944158CHEMBL504755ZHFMVVUVCALAMY-KKQCNMDGSA-DTXSID50150261(2S,3R,4R,5R)-3,4,5-Trihydroxypipecolic acid2-Piperidinecarboxylic acid, 3,4,5-trihydroxy-, [2S-(2a,3b,4a,5a)]-InChI=1/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3+,4-,5-/m1/s1
Database identifiers
- CAS
113000-77-4- PubChem CID
- 452015
- DTXSID
DTXSID50150261- ChEMBL
CHEMBL504755- Nikkaji
- J604.477H
Properties
Computed structural properties
- XLogP
- -4.4
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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