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Molecule
(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
Identifiers
CAS Registry Number
133099-11-3
SMILES
N#CC(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1
InChI Key
AQQVYYRHEMSRRM-QGZVFWFLSA-N
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
Names and Synonyms
- (S)-3-(1-Cyano-1,1-Diphenylmethyl)Pyrrolidine Synonym
- 3-Pyrrolidineacetonitrile, α,α-diphenyl-, (3S)- Synonym
- 3-Pyrrolidineacetonitrile, α,α-diphenyl-, (S)- Synonym
- (3S)-α,α-Diphenyl-3-pyrrolidineacetonitrile Synonym
- (S)-3-(1-Cyano-1,1-diphenylmethyl)pyrrolidine Synonym
- (S)-3-(Cyanodiphenylmethyl)pyrrolidine Synonym
- 3-(S)-(1-Cyano-1,1-diphenylmethyl)pyrrolidine Synonym
- (S)-2,2-Diphenyl-2-(pyrrolidin-3-yl)acetonitrile Synonym
- 2,2-Diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.36 g/mol | CAS Common Chemistry |
| 262.356 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 |
| 3.1058 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 80.25370000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 262.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 262.36 g/mol. Edit any field — others recompute live.
