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Molecule
N-(Tert-Butoxycarbonyl)Glycine
CAS: 4530-20-5 · C7H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4530-20-5
- Molecular Formula
- C7H13NO4
- Molecular Mass
- 175.18 g/mol
Identifiers
CAS Registry Number
4530-20-5
SMILES
CC(C)(C)OC(O)=NCC(=O)O
InChI Key
VRPJIFMKZZEXLR-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
Names and Synonyms
- N-(Tert-Butoxycarbonyl)Glycine Common Name
- 2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetic acid Synonym
- Glycine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Glycine, N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]glycine Synonym
- N-t-Butyloxycarbonylglycine Synonym
- Nα-tert-Butyloxycarbonylglycine Synonym
- N-[(tert-Butyloxy)carbonyl]glycine Synonym
- N-(tert-Butoxycarbonyl)glycine Synonym
- (tert-Butoxycarbonyl)aminoacetic acid Synonym
- N-BOC-glycine Synonym
- 2-(tert-Butoxycarbonylamino)acetic acid Synonym
- NSC 127669 Synonym
- N-[[(1,1-Dimethylethyl)oxy]carbonyl]glycine Synonym
- N-tert-Butoxycarbonyl-2-aminoacetic acid Synonym
- Boc-L-glycine Synonym
- (tert-Butoxycarbonyl)glycine Synonym
- Boc-glycine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.18399999999997 g/mol | RDKit | |
| 175.184 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VRPJIFMKZZEXLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 879 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | N-(tert-Butoxycarbonyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 0.8001000000000003 | RDKit |
| 0.8001 | RDKit | |
| 0.86 | chempirical lib | |
| Molar Refractivity | 43.40460000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 175.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 175.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO4.
