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Molecule
1,1-Dimethylethyl N-[(1R)-2-Hydroxy-1-Phenylethyl]Carbamate
CAS: 102089-74-7 · C13H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102089-74-7
- Molecular Formula
- C13H19NO3
- Molecular Mass
- 237.30 g/mol
Identifiers
CAS Registry Number
102089-74-7
SMILES
CC(C)(C)OC(O)=N[C@@H](CO)c1ccccc1
InChI Key
IBDIOGYTZBKRGI-NSHDSACASA-N
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,14,16)/t11-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1R)-2-Hydroxy-1-Phenylethyl]Carbamate Systematic Name
- Carbamic acid, N-[(1R)-2-hydroxy-1-phenylethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester, (R)- Synonym
- Carbamic acid, [(1R)-2-hydroxy-1-phenylethyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate Synonym
- (R)-2-[(N-tert-Butoxycarbonyl)amino]-2-phenylethanol Synonym
- N-BOC-(R)-phenylglycinol Synonym
- (R)-1,1-Dimethylethyl (2-hydroxy-1-phenylethyl)carbamate Synonym
- N-Boc-D-phenylglycinol Synonym
- (R)-N-(tert-Butoxycarbonyl)-2-phenylglycinol Synonym
- tert-Butyl ((1R)-2-hydroxy-1-phenylethyl)carbamate Synonym
- tert-Butyl [(1R)-2-hydroxy-1-phenylethyl]carbamate Synonym
- (R)-tert-Butyl (2-hydroxy-1-phenylethyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.30 g/mol | CAS Common Chemistry |
| 237.299 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C=1C=CC=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,14,16)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IBDIOGYTZBKRGI-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 137-138.5 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 2.4491000000000005 | RDKit |
| 2.4491 | RDKit | |
| 2.47 | chempirical lib | |
| Molar Refractivity | 67.17060000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 237.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 237.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO3.
