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Molecule
2-Hydroxymethylmorpholine-4-Carboxylic Acid Tert-Butyl Ester
CAS: 135065-69-9 · C10H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135065-69-9
- Molecular Formula
- C10H19NO4
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
135065-69-9
SMILES
CC(C)(C)OC(=O)N1CCOC(CO)C1
InChI Key
FJYBLMJHXRWDAQ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Hydroxymethylmorpholine-4-Carboxylic Acid Tert-Butyl Ester Synonym
- 4-Morpholinecarboxylic acid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester Synonym
- 2-Hydroxymethylmorpholine-4-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 2-(hydroxymethyl)-4-morpholinecarboxylate Synonym
- N-tert-Butoxycarbonyl-2-(hydroxymethyl)morpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26499999999996 g/mol | RDKit | |
| 217.265 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 |
| 58.77 Ų | chempirical lib | |
| LogP | 0.6145999999999998 | RDKit |
| 0.6146 | RDKit | |
| Molar Refractivity | 54.63280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 217.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO4.
