Basic information
- CAS
109386-71-2- Standard SMILES
COC(=O)CCCN(CCC(=O)OC)Cc1ccccc1- InChIKey
GMDAEUCNQZJAIR-UHFFFAOYSA-N- Molecular formula
- C16H23NO4
- Average molar mass
- 293.36 g/mol
- Monoisotopic mass
- 293.16270821
Names & identifiers
- Preferred name
- Methyl 4-[4-benzyl-N-(2-methoxycarbonylethyl)]aminobutyrate
- IUPAC
- methyl 4-[benzyl-(3-methoxy-3-oxopropyl)amino]butanoate
- English name
- Methyl 4-[4-benzyl-N-(2-methoxycarbonylethyl)]aminobutyrate
- Molecular formula
- C16H23NO4
- Molecular weight
- 293.36
Names & synonyms
109386-71-2METHYL 4-[4-BENZYL-N-(2-METHOXYCARBONYLETHYL)]AMINOBUTYRATEmethyl 4-[benzyl-(3-methoxy-3-oxopropyl)amino]butanoateMethyl 4-(benzyl(3-methoxy-3-oxopropyl)amino)butanoateMethyl 4-[benzyl(3-methoxy-3-oxopropyl)amino]butanoateSCHEMBL31301729DTXSID605461314-[(3-Methoxy-3-oxopropyl)(phenylmethyl)amino]butanoic Acid Methyl EsterAKOS030241039Butanoic acid, 4-[(3-methoxy-3-oxopropyl)(phenylmethyl)amino]-, methyl ester
Database identifiers
- CAS
109386-71-2- PubChem CID
- 13664124
- DTXSID
DTXSID60546131
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- solubility
- Chloroform, DMF, DMSO
- form
- Oil
- color
- Clear Colourless
Chemistry & industry
Applications
UsesMethyl 4-[4-Benzyl-N-(2-methoxycarbonylethyl)]aminobutyrate is used in the preparation of antidepressant dibenzothiepinol thienobenzothiepinol ether.
Upstream & downstream products
Upstream raw materials
Suppliers5 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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