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Molecule
1,1-Dimethylethyl N-[(1R)-1-(Hydroxymethyl)-2,2-Diphenylethyl]Carbamate
CAS: 155836-48-9 · C20H25NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155836-48-9
- Molecular Formula
- C20H25NO3
- Molecular Mass
- 327.42 g/mol
Identifiers
CAS Registry Number
155836-48-9
SMILES
CC(C)(C)OC(O)=N[C@@H](CO)C(c1ccccc1)c1ccccc1
InChI Key
OGVCRJDQGBIHAG-KRWDZBQOSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl N-[(1R)-1-(Hydroxymethyl)-2,2-Diphenylethyl]Carbamate Synonym
- Carbamic acid, N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [1-(hydroxymethyl)-2,2-diphenylethyl]-, 1,1-dimethylethyl ester, (R)- Synonym
- 1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate Synonym
- (R)-N-(tert-Butoxycarbonyl)-β-phenyl-phenylalaninol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.42 g/mol | CAS Common Chemistry |
| 327.42400000000004 g/mol | RDKit | |
| 327.424 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 |
| 3.9085 | RDKit | |
| 3.89 | chempirical lib | |
| Molar Refractivity | 96.50260000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 327.18344366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 327.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H25NO3.
