Back to Search
(S)-3-(1-Cyano-1,1-Diphenylmethyl)Pyrrolidine
CAS: 133099-11-3 | C18H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133099-11-3
Molecular Formula:
C18H18N2
Molecular Mass:
262.36 g/mol
Names and Synonyms:
(S)-3-(1-Cyano-1,1-Diphenylmethyl)Pyrrolidine
3-Pyrrolidineacetonitrile, α,α-diphenyl-, (3S)-
3-Pyrrolidineacetonitrile, α,α-diphenyl-, (S)-
(3S)-α,α-Diphenyl-3-pyrrolidineacetonitrile
(S)-3-(1-Cyano-1,1-diphenylmethyl)pyrrolidine
(S)-3-(Cyanodiphenylmethyl)pyrrolidine
3-(S)-(1-Cyano-1,1-diphenylmethyl)pyrrolidine
(S)-2,2-Diphenyl-2-(pyrrolidin-3-yl)acetonitrile
2,2-Diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile
Identifiers:
SMILES:
N#CC(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1
InChI:
InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2/t17-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.36 g/mol | CAS Common Chemistry |
| 262.356 g/mol | RDKit | |
| 262.146998576 g/mol | RDKit | |
| Canonical SMILES | N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)C3CNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AQQVYYRHEMSRRM-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | (S)-3-(1-Cyano-1,1-diphenylmethyl)pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 3.105780000000001 | RDKit |
| Molar Refractivity | 80.25370000000004 | RDKit |
