1-Pyrrolidineethanol, 3-(o-methoxyphenoxy)-, benzoate (ester), oxalate (1:1)
Basic information
- CAS
23026-53-1- Standard SMILES
COc1ccccc1OC1CCN(CCOC(=O)c2ccccc2)C1.O=C(O)C(=O)O- InChIKey
YLLUHPMDLOTZAV-UHFFFAOYSA-N- Molecular formula
- C22H25NO8
- Average molar mass
- 431.4 g/mol
- Monoisotopic mass
- 431.15801676
Names & identifiers
- Preferred name
- 1-Pyrrolidineethanol, 3-(o-methoxyphenoxy)-, benzoate (ester), oxalate (1:1)
- IUPAC
- 2-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl benzoate;oxalic acid
Names & synonyms
23026-53-13-(o-Methoxyphenoxy)-1-pyrrolidineethanol benzoate (ester) oxalate (1:1)1-Pyrrolidineethanol, 3-(o-methoxyphenoxy)-, benzoate (ester), oxalate (1:1)RefChem:235244DTXSID90945714Oxalic acid--2-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl benzoate (1/1)
Database identifiers
- CAS
23026-53-1- PubChem CID
- 211401
- DTXSID
DTXSID90945714
Properties
Computed structural properties
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 482
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Related reactions
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Compound notes
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