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1,1-Dimethylethyl 5-Amino-1H-Indole-1-Carboxylate
CAS: 166104-20-7 | C13H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
166104-20-7
Molecular Formula:
C13H16N2O2
Molecular Mass:
232.28 g/mol
Names and Synonyms:
1,1-Dimethylethyl 5-Amino-1H-Indole-1-Carboxylate
1H-Indole-1-carboxylic acid, 5-amino-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 5-amino-1H-indole-1-carboxylate
tert-Butyl 5-amino-1H-indole-1-carboxylate
1-(tert-Butoxycarbonyl)indol-5-amine
5-Aminoindole-1-carboxylic acid tert-butyl ester
1-Boc-5-Aminoindole
Identifiers:
SMILES:
CC(C)(C)OC(=O)n1ccc2cc(N)ccc21
InChI:
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3
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 | 232.28 g/mol | CAS Common Chemistry |
| 232.283 g/mol | RDKit | |
| 232.121177752 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C=CC=2C=C(N)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYCVRKPFNLCHLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 5-amino-1H-indole-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.25 Ų | RDKit |
| LogP | 3.0067000000000004 | RDKit |
| Molar Refractivity | 67.98240000000003 | RDKit |
