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1,1-Dimethylethyl N-[(1S)-4-Cyano-2,3-Dihydro-1H-Inden-1-Yl]Carbamate
CAS: 1306763-31-4 | C15H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1306763-31-4
Molecular Formula:
C15H18N2O2
Molecular Mass:
258.32 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1S)-4-Cyano-2,3-Dihydro-1H-Inden-1-Yl]Carbamate
Carbamic acid, N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
(s)-tert-Butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H]1CCc2c(C#N)cccc21
InChI:
InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-13-8-7-11-10(9-16)5-4-6-12(11)13/h4-6,13H,7-8H2,1-3H3,(H,17,18)/t13-/m0/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 | 258.32 g/mol | CAS Common Chemistry |
| 258.32099999999997 g/mol | RDKit | |
| 258.136827816 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC2=C1CCC2NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-13-8-7-11-10(9-16)5-4-6-12(11)13/h4-6,13H,7-8H2,1-3H3,(H,17,18)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LBHMMDUJKBJVQI-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.61 Ų | RDKit |
| LogP | 3.274680000000002 | RDKit |
| Molar Refractivity | 73.12080000000005 | RDKit |
