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Molecule
Glycine, N-(1,1-Dimethylethyl)-, Hydrochloride (1:1)
CAS: 6939-23-7 · C6H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6939-23-7
- Molecular Formula
- C6H14ClNO2
- Molecular Mass
- 167.64 g/mol
Identifiers
CAS Registry Number
6939-23-7
SMILES
CC(C)(C)NCC(=O)O.Cl
InChI Key
QORBVLNEGUIPND-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2.ClH/c1-6(2,3)7-4-5(8)9;/h7H,4H2,1-3H3,(H,8,9);1H
Names and Synonyms
- Glycine, N-(1,1-Dimethylethyl)-, Hydrochloride (1:1) Systematic Name
- Glycine, N-(1,1-dimethylethyl)-, hydrochloride (1:1) Synonym
- Glycine, N-(1,1-dimethylethyl)-, hydrochloride Synonym
- Glycine, N-tert-butyl-, hydrochloride Synonym
- N-tert-Butylglycine hydrochloride Synonym
- 2-(tert-Butylamino)acetic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.64 g/mol | CAS Common Chemistry |
| 167.63600000000002 g/mol | RDKit | |
| 167.636 g/mol | RDKit | |
| 167.633 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2.ClH/c1-6(2,3)7-4-5(8)9;/h7H,4H2,1-3H3,(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=QORBVLNEGUIPND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycine, N-(1,1-dimethylethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.8809 | RDKit |
| Molar Refractivity | 42.63950000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 167.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 167.64 g/mol. Edit any field — others recompute live.
Related
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