tert-butyl (2S)-2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
Basic information
- CAS
1212245-00-5- Standard SMILES
Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C- InChIKey
KJSMSDYDEHVRQC-HNNXBMFYSA-N- Molecular formula
- C18H26N2O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.1943427
Names & identifiers
- Preferred name
- tert-butyl (2S)-2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
- IUPAC
- tert-butyl (2S)-2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
Names & synonyms
tert-butyl (2S)-2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylateMLS001176738CHEMBL1395709DTXSID601320916HMS2863C13AKOS0011009911212245-00-5SMR000588771Z99068635
Database identifiers
- CAS
1212245-00-5- PubChem CID
- 685073
- DTXSID
DTXSID601320916- ChEMBL
CHEMBL1395709
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 444
Experimental & physicochemical properties
Solubility39.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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