tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
Basic information
- CAS
927191-11-5- Standard SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#N)cc1- InChIKey
XSMPFSIHOGPCFT-AWEZNQCLSA-N- Molecular formula
- C17H21N3O3
- Average molar mass
- 315.37 g/mol
- Monoisotopic mass
- 315.15829154
Names & identifiers
- Preferred name
- tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
- IUPAC
- tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
Names & synonyms
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylateMLS001176703CHEMBL1709784DTXSID901320915HMS1741H07HMS2863A24AKOS027580672927191-11-5SMR000588773Z99108902
Database identifiers
- CAS
927191-11-5- PubChem CID
- 11922845
- DTXSID
DTXSID901320915- ChEMBL
CHEMBL1709784- Nikkaji
- J2.442.888E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 82.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 495
Experimental & physicochemical properties
Solubility40.7 [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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