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Molecule
Glycine Tert-Butyl Ester Hydrochloride
CAS: 27532-96-3 · C6H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27532-96-3
- Molecular Formula
- C6H14ClNO2
- Molecular Mass
- 167.64 g/mol
Identifiers
CAS Registry Number
27532-96-3
SMILES
CC(C)(C)OC(=O)CN.Cl
InChI Key
OSWULUXZFOQIRU-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2.ClH/c1-6(2,3)9-5(8)4-7;/h4,7H2,1-3H3;1H
Names and Synonyms
- Glycine Tert-Butyl Ester Hydrochloride Common Name
- Glycine, 1,1-dimethylethyl ester, hydrochloride (1:1) Synonym
- Glycine, 1,1-dimethylethyl ester, hydrochloride Synonym
- Glycine, tert-butyl ester, hydrochloride Synonym
- tert-Butylglycinate hydrochloride Synonym
- Glycine tert-butyl ester hydrochloride Synonym
- 2-Aminoacetic acid tert-butyl ester hydrochloride Synonym
- 1,1-Dimethylethyl glycinate hydrochloride Synonym
- Glycine tert-butyl ester monohydrochloride Synonym
- tert-Butyl 2-aminoacetate hydrochloride Synonym
- tert-Butyl glycine hydrochloride Synonym
- 2-(tert-Butoxy)-2-oxoethan-1-aminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.64 g/mol | CAS Common Chemistry |
| 167.636 g/mol | RDKit | |
| 167.633 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2.ClH/c1-6(2,3)9-5(8)4-7;/h4,7H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OSWULUXZFOQIRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C | CAS Common Chemistry |
| Name | Glycine tert-butyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.7085999999999999 | RDKit |
| 0.7086 | RDKit | |
| Molar Refractivity | 42.14740000000001 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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.
External Resources
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MW = 167.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14ClNO2.
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L-Alanine Isopropyl Ester Hydrochloride
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L-Valine, methyl ester, hydrochloride (1:1)
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Butanoic acid, 4-amino-, ethyl ester, hydrochloride (1:1)
CAS 6937-16-2
Glycine, N-(1,1-dimethylethyl)-, hydrochloride (1:1)
CAS 6939-23-7
