[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
Basic information
- CAS
957013-95-5- Standard SMILES
Cc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1- InChIKey
IFDJCHCTIPQGDW-HNNXBMFYSA-N- Molecular formula
- C19H20N2O4S
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.1143783
Names & identifiers
- Preferred name
- [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
- IUPAC
- [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
Names & synonyms
[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylateMLS002252731CHEMBL1721179DTXSID601329475HMS3093D14AKOS034826990957013-95-5SMR001315067Z569859412-(3-Methylanilino)-2-oxoethyl 1-(thiophene-2-carbonyl)-L-prolinate
Database identifiers
- CAS
957013-95-5- PubChem CID
- 2115394
- DTXSID
DTXSID601329475- ChEMBL
CHEMBL1721179
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 542
Experimental & physicochemical properties
Solubility2.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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