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Molecule
1,1-Dimethylethyl N-[(1R)-2-Hydroxy-1-Methylethyl]Carbamate
CAS: 106391-86-0 · C8H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106391-86-0
- Molecular Formula
- C8H17NO3
- Molecular Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
106391-86-0
SMILES
C[C@H](CO)N=C(O)OC(C)(C)C
InChI Key
PDAFIZPRSXHMCO-ZCFIWIBFSA-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-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1R)-2-Hydroxy-1-Methylethyl]Carbamate Synonym
- Carbamic acid, N-[(1R)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (2-hydroxy-1-methylethyl)-, 1,1-dimethylethyl ester, (R)- Synonym
- Carbamic acid, [(1R)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-methylethyl]carbamate Synonym
- (R)-2-(N-tert-Butoxycarbonyl)aminopropan-1-ol Synonym
- (R)-2-(tert-Butoxycarbonylamino)-1-propanol Synonym
- N-(tert-Butoxycarbonyl)-D-alaninol Synonym
- (R)-2-(tert-Butoxycarbonylamino)-1-propanol Synonym
- ((R)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester Synonym
- (R)-2-[(tert-Butyloxycarbonyl)amino]propan-1-ol Synonym
- (R)-(+)-2-(tert-Butoxycarbonylamino)-1-propanol Synonym
- tert-Butyl ((1R)-2-hydroxy-1-methylethyl)carbamate Synonym
- ((1R)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester Synonym
- tert-Butyl ((R)-1-hydroxypropan-2-yl)carbamate Synonym
- N-((R)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester Synonym
- 1,1-Dimethylethyl ((1R)-2-hydroxy-1-methylethyl)carbamate Synonym
- ((R)-2-Hydroxy-1-methyl-ethyl)-carbamic acid tert-butyl ester Synonym
- Boc-D-alaninol Synonym
- tert-Butyl N-((R)-2-hydroxy-1-methylethyl)carbamate Synonym
- tert-Butyl ((2R)-1-hydroxypropan-2-yl)carbamate Synonym
- (R)-N-Boc-2-aminopropan-1-ol Synonym
- tert-Butyl N-[(2R)-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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PDAFIZPRSXHMCO-ZCFIWIBFSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R)-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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
