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2-Hydroxymethylmorpholine-4-Carboxylic Acid Tert-Butyl Ester
CAS: 135065-69-9 | C10H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135065-69-9
Molecular Formula:
C10H19NO4
Molecular Mass:
217.27 g/mol
Names and Synonyms:
2-Hydroxymethylmorpholine-4-Carboxylic Acid Tert-Butyl Ester
4-Morpholinecarboxylic acid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester
2-Hydroxymethylmorpholine-4-carboxylic acid tert-butyl ester
tert-Butyl 2-(hydroxymethyl)-4-morpholinecarboxylate
N-tert-Butoxycarbonyl-2-(hydroxymethyl)morpholine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCOC(CO)C1
InChI:
InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h8,12H,4-7H2,1-3H3
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 | 217.27 g/mol | CAS Common Chemistry |
| 217.26499999999996 g/mol | RDKit | |
| 217.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCOC(CO)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h8,12H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJYBLMJHXRWDAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxymethylmorpholine-4-carboxylic acid tert-butyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.0 Ų | RDKit |
| LogP | 0.6145999999999998 | RDKit |
| Molar Refractivity | 54.63280000000004 | RDKit |
