Basic information
- CAS
54593-32-7- Standard SMILES
O=C(O)[C@H](c1ccc(O)cc1)[C@H]1CCCCN1- InChIKey
RONUHFNRYTWMCI-VXGBXAGGSA-N- Molecular formula
- C13H17NO3
- Average molar mass
- 235.28 g/mol
- Monoisotopic mass
- 235.1208434
Overview
RN given refers to (R*,R*)-(+-)-isomer; structure in first source
Names & identifiers
- Preferred name
- 4-Hydroxyritalinic acid
- IUPAC
- (2R)-2-(4-hydroxyphenyl)-2-[(2R)-piperidin-2-yl]acetic acid
- English name
- 4-hydroxyritalinic acid
- Molecular formula
- C13H17NO3
- Molecular weight
- 235.27898
Names & synonyms
4-Hydroxyritalinic acid54593-32-7DTXSID70203026alpha-(4-Hydroxyphenyl)-2-piperidineacetic acidRefChem:99403DTXCID70125517(2R)-2-(4-hydroxyphenyl)-2-[(2R)-piperidin-2-yl]acetic acid(R*,R*)-(+-)-alpha-(4-Hydroxyphenyl)-2-piperidineacetic acidDB-222718(2R)-(4-Hydroxyphenyl)[(2R)-piperidin-2-yl]acetic acid2-Piperidineacetic acid, alpha-(4-hydroxyphenyl)-, (R*,R*)-(+-)-
Database identifiers
- CAS
54593-32-7- PubChem CID
- 3045248
- DTXSID
DTXSID70203026
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 261
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…