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1,1-Dimethylethyl N-[(1R)-1-(Hydroxymethyl)-2,2-Diphenylethyl]Carbamate
CAS: 155836-48-9 | C20H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155836-48-9
Molecular Formula:
C20H25NO3
Molecular Mass:
327.42 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1R)-1-(Hydroxymethyl)-2,2-Diphenylethyl]Carbamate
Carbamic acid, N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]-, 1,1-dimethylethyl ester
Carbamic acid, [1-(hydroxymethyl)-2,2-diphenylethyl]-, 1,1-dimethylethyl ester, (R)-
1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate
(R)-N-(tert-Butoxycarbonyl)-β-phenyl-phenylalaninol
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CO)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-17(14-22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)/t17-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.42 g/mol | CAS Common Chemistry |
| 327.42400000000004 g/mol | RDKit | |
| 327.18344366 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CO)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-17(14-22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OGVCRJDQGBIHAG-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 3.9085000000000027 | RDKit |
| Molar Refractivity | 96.50260000000006 | RDKit |
