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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]Glycine 1,1-Dimethylethyl Ester
CAS: 111652-20-1 · C11H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111652-20-1
- Molecular Formula
- C11H21NO4
- Molecular Mass
- 231.29 g/mol
Identifiers
CAS Registry Number
111652-20-1
SMILES
CC(C)(C)OC(=O)CN=C(O)OC(C)(C)C
InChI Key
ZDKFMHKWZATBMR-UHFFFAOYSA-N
InChI
InChI=1S/C11H21NO4/c1-10(2,3)15-8(13)7-12-9(14)16-11(4,5)6/h7H2,1-6H3,(H,12,14)
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]Glycine 1,1-Dimethylethyl Ester Systematic Name
- Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, 1,1-dimethylethyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]glycine 1,1-dimethylethyl ester Synonym
- N-(tert-Butoxycarbonyl)glycine tert-butyl ester Synonym
- (tert-Butoxycarbonylamino)acetic acid tert-butyl ester Synonym
- N-(tert-Butoxycarbonyl)glycine tert-butyl ester Synonym
- tert-Butyl N-(tert-Butoxycarbonyl)glycinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.29 g/mol | CAS Common Chemistry |
| 231.29199999999997 g/mol | RDKit | |
| 231.292 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO4/c1-10(2,3)15-8(13)7-12-9(14)16-11(4,5)6/h7H2,1-6H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDKFMHKWZATBMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]glycine 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.0572 | RDKit |
| Molar Refractivity | 61.61380000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 231.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 231.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H21NO4.
