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Molecule
1,1-Dimethylethyl N-[(1S)-4-Cyano-2,3-Dihydro-1H-Inden-1-Yl]Carbamate
CAS: 1306763-31-4 · C15H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1306763-31-4
- Molecular Formula
- C15H18N2O2
- Molecular Mass
- 258.32 g/mol
Identifiers
CAS Registry Number
1306763-31-4
SMILES
CC(C)(C)OC(O)=N[C@H]1CCc2c(C#N)cccc21
InChI Key
LBHMMDUJKBJVQI-ZDUSSCGKSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S)-4-Cyano-2,3-Dihydro-1H-Inden-1-Yl]Carbamate Systematic Name
- Carbamic acid, N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate Synonym
- (s)-tert-Butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.32 g/mol | CAS Common Chemistry |
| 258.32099999999997 g/mol | RDKit | |
| 258.321 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 |
| 3.2747 | RDKit | |
| Molar Refractivity | 73.12080000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 258.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 258.32 g/mol. Edit any field — others recompute live.
