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Molecule
1,1-Dimethylethyl N-[(1S)-2-Hydroxy-1-Methylethyl]Carbamate
CAS: 79069-13-9 · C8H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79069-13-9
- Molecular Formula
- C8H17NO3
- Molecular Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
79069-13-9
SMILES
C[C@@H](CO)N=C(O)OC(C)(C)C
InChI Key
PDAFIZPRSXHMCO-LURJTMIESA-N
InChI
InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S)-2-Hydroxy-1-Methylethyl]Carbamate Systematic Name
- Carbamic acid, N-[(1S)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (2-hydroxy-1-methylethyl)-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate Synonym
- (S)-2-(N-tert-Butoxycarbonylamino)propan-1-ol Synonym
- N-tert-Butoxycarbonyl-L-alaninol Synonym
- (S)-2-tert-Butoxycarbonylamino-1-propanol Synonym
- (1S)-N-(tert-Butoxycarbonyl)-1-methyl-2-hydroxyethylamine Synonym
- (S)-2-((tert-Butoxycarbonyl)amino)propanol Synonym
- ((S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester Synonym
- (S)-(-)-2-(tert-Butoxycarbonylamino)-1-propanol Synonym
- (S)-N-Boc-alaninol Synonym
- N-Boc-L-alaninol Synonym
- tert-Butyl ((S)-1-hydroxypropan-2-yl)carbamate Synonym
- N-((S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester Synonym
- 1,1-Dimethylethyl ((1S)-2-hydroxy-1-methylethyl)carbamate Synonym
- tert-Butyl ((1S)-2-hydroxy-1-methylethyl)carbamate Synonym
- ((1S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester Synonym
- tert-Butyl N-((S)-1-hydroxypropan-2-yl)carbamate Synonym
- tert-Butyl ((2S)-1-hydroxypropan-2-yl)carbamate Synonym
- (S)-N-Boc-2-aminopropan-1-ol Synonym
- (S)-tert-Butyl (1-hydroxypropan-2-yl)carbamate Synonym
- (S)-2-t-Butoxycarbonylaminopropan-1-ol Synonym
- tert-Butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.22799999999998 g/mol | RDKit | |
| 175.228 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PDAFIZPRSXHMCO-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate | 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 | 62.05000000000001 Ų | RDKit |
| 62.05 Ų | RDKit | |
| LogP | 1.0962999999999998 | RDKit |
| 1.0963 | RDKit | |
| Molar Refractivity | 47.449600000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 175.120843404 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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200 ppm
180
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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.
External Resources
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MW = 175.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17NO3.
