| CAS Number | 1272755-41-5 |
| Catalog Number | AG00ITRX(AGN-PC-0WAY63) |
| Chemical Name | (S)-2-(1-Benzyl-5-oxopyrrolidin-2-yl)acetonitrile |
| IUPAC Name | 2-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]acetonitrile |
| InChI | InChI=1S/C13H14N2O/c14-9-8-12-6-7-13(16)15(12)10-11-4-2-1-3-5-11/h1-5,12H,6-8,10H2/t12-/m0/s1 |
| InChI Key | ALFHJBBHXKYUNR-LBPRGKRZSA-N |
| MDL Number | MFCD00797906 |
| Molecular Formula | C13H14N2O |
| Molecular Weight | 214.2631 |
| SMILES | O=C1(N(C(CC#N)CC1)CC2(=CC=CC=C2)) |
| Synonyms | (R)-1-Benzyl-5-oxo-pyrrolidin-2-yl acetonitrile,
(S)-1-Benzyl-5-oxo-pyrrolidin-2-yl acetonitrile,
1272755-41-5,
1272755-31-3,
KS-000022QX,
ZINC2569602,
MFCD00797906,
AKOS026674496,
AS-7001,
FCH3669740,
OR310593,
(S)-1-Benzyl-5-oxo-2-pyrrolidineacetonitrile,
2-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]acetonitrile,
|
| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 214.268g/mol |
| Monoisotopic Mass | 214.111g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number