3-Pyrrolidinecarboxylic acid, 3-(m-hydroxyphenyl)-1-methyl-, ethyl ester
Basic information
- CAS
38906-58-0- Standard SMILES
CCOC(=O)C1(c2cccc(O)c2)CCN(C)C1- InChIKey
MVANHZLTEJGTQC-UHFFFAOYSA-N- Molecular formula
- C14H19NO3
- Average molar mass
- 249.3 g/mol
- Monoisotopic mass
- 249.13649347
Names & identifiers
- Preferred name
- 3-Pyrrolidinecarboxylic acid, 3-(m-hydroxyphenyl)-1-methyl-, ethyl ester
- IUPAC
- ethyl 3-(3-hydroxyphenyl)-1-methylpyrrolidine-3-carboxylate
- English name
- Ethyl=3-(3-hydroxyphenyl)-1-methyl-3-pyrrolidinecarboxylate
- Molecular formula
- C14H19NO3
- Molecular weight
- 249.31
Names & synonyms
38906-58-03-Pyrrolidinecarboxylic acid, 3-(m-hydroxyphenyl)-1-methyl-, ethyl esterRefChem:1068726BRN 0411786ethyl 3-(3-hydroxyphenyl)-1-methylpyrrolidine-3-carboxylateEthyl 3-(m-hydroxyphenyl)-1-methyl-3-pyrolidinecarboxylate5-22-05-00157 (Beilstein Handbook Reference)DTXSID10959676Ethyl=3-(3-hydroxyphenyl)-1-methyl-3-pyrrolidinecarboxylate3-(3-hydroxy-phenyl)-1-methyl-pyrrolidine-3-carboxylic acid ethyl ester3-Pyrrolidinecarboxylic acid, 3-(3-hydroxyphenyl)-1-methyl-, ethyl ester
Database identifiers
- CAS
38906-58-0- PubChem CID
- 217418
- DTXSID
DTXSID10959676- Nikkaji
- J51.442J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Boiling point
- 392.41 °C · 392.41°C (rough estimate)
- Density
- 1.0928 · 1.0928 (rough estimate)
- refractive index
- 1.511 · 1.5110 (estimate)
- pka
- 9.95 · 9.95±0.10(Predicted)
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Related reactions
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Compound notes
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