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(R)-Methyl-3-(Tert-Butoxycarbonyl)-2,2-Dimethyl-4-Oxazolidinecarboxylate
CAS: 95715-86-9 | C12H21NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95715-86-9
Molecular Formula:
C12H21NO5
Molecular Mass:
259.30 g/mol
Names and Synonyms:
(R)-Methyl-3-(Tert-Butoxycarbonyl)-2,2-Dimethyl-4-Oxazolidinecarboxylate
3,4-Oxazolidinedicarboxylic acid, 2,2-dimethyl-, 3-(1,1-dimethylethyl) 4-methyl ester, (4R)-
3,4-Oxazolidinedicarboxylic acid, 2,2-dimethyl-, 3-(1,1-dimethylethyl) 4-methyl ester, (R)-
Methyl (R)-(+)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate
(R)-Methyl-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate
(R)-2,2-Dimethyloxazolidine-3,4-dicarboxylic acid 3-tert-butyl ester 4-methyl ester
3-O-tert-Butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
Identifiers:
SMILES:
COC(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3/t8-/m1/s1
Key Properties
Boiling Point
101-102 °C @ Press: 2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 259.30 g/mol | CAS Common Chemistry |
| 259.30199999999996 g/mol | RDKit | |
| 259.14197277200003 g/mol | RDKit | |
| Boiling Point | 101-102 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(C(=O)OC)COC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNBUXTFASGDVCL-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (R)-Methyl-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.07000000000001 Ų | RDKit |
| LogP | 1.5313999999999994 | RDKit |
| Molar Refractivity | 63.90800000000004 | RDKit |
