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Molecule
(R)-Methyl-3-(Tert-Butoxycarbonyl)-2,2-Dimethyl-4-Oxazolidinecarboxylate
CAS: 95715-86-9 · C12H21NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95715-86-9
- Molecular Formula
- C12H21NO5
- Molecular Mass
- 259.30 g/mol
Identifiers
CAS Registry Number
95715-86-9
SMILES
COC(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChI Key
ZNBUXTFASGDVCL-MRVPVSSYSA-N
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
Names and Synonyms
- (R)-Methyl-3-(Tert-Butoxycarbonyl)-2,2-Dimethyl-4-Oxazolidinecarboxylate Systematic Name
- 3,4-Oxazolidinedicarboxylic acid, 2,2-dimethyl-, 3-(1,1-dimethylethyl) 4-methyl ester, (4R)- Synonym
- 3,4-Oxazolidinedicarboxylic acid, 2,2-dimethyl-, 3-(1,1-dimethylethyl) 4-methyl ester, (R)- Synonym
- Methyl (R)-(+)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate Synonym
- (R)-Methyl-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate Synonym
- (R)-2,2-Dimethyloxazolidine-3,4-dicarboxylic acid 3-tert-butyl ester 4-methyl ester Synonym
- 3-O-tert-Butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.30 g/mol | CAS Common Chemistry |
| 259.30199999999996 g/mol | RDKit | |
| 259.302 g/mol | RDKit | |
| 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 |
| 65.07 Ų | RDKit | |
| 64.84 Ų | chempirical lib | |
| LogP | 1.5313999999999994 | RDKit |
| 1.5314 | RDKit | |
| Molar Refractivity | 63.90800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 259.14197277200003 g/mol | RDKit |
| Boiling Point | 101-102 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 259.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H21NO5.
