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(2R,3S)-3-(Tert-Butoxycarbonylamino)-1,2-Epoxy-4-Phenylbutane
CAS: 98760-08-8 | C15H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98760-08-8
Molecular Formula:
C15H21NO3
Molecular Mass:
263.34 g/mol
Names and Synonyms:
(2R,3S)-3-(Tert-Butoxycarbonylamino)-1,2-Epoxy-4-Phenylbutane
Carbamic acid, N-[(1S)-1-(2R)-2-oxiranyl-2-phenylethyl]-, 1,1-dimethylethyl ester
Carbamic acid, (1-oxiranyl-2-phenylethyl)-, 1,1-dimethylethyl ester, [R-(R*,S*)]-
Carbamic acid, [(1S)-1-(2R)-oxiranyl-2-phenylethyl]-, 1,1-dimethylethyl ester
(2R,3S)-3-(tert-Butoxycarbonylamino)-1,2-epoxy-4-phenylbutane
tert-Butyl [(1S)-1-[(2R)-oxiranyl]2-phenylethyl]carbamate
[(2S)-2-Phenyl-2-((2R)-oxiran-2-yl)ethyl]carbamic acid tert-butyl ester
tert-Butyl N-[(1S)-1-((2R)-oxiran-2-yl)-2-phenylethyl]carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)[C@@H]1CO1
InChI:
InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13-/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
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.34 g/mol | CAS Common Chemistry |
| 263.337 g/mol | RDKit | |
| 263.152143532 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC=1C=CC=CC1)C2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVPOUMXZERMIJK-STQMWFEESA-N | CAS Common Chemistry |
| Name | (2R,3S)-3-(tert-Butoxycarbonylamino)-1,2-epoxy-4-phenylbutane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.35 Ų | RDKit |
| LogP | 2.725600000000001 | RDKit |
| Molar Refractivity | 74.57580000000004 | RDKit |
