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4-(Tert-Butoxycarbonyl)Morpholine-3-Carboxylic Acid
CAS: 212650-43-6 | C10H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
212650-43-6
Molecular Formula:
C10H17NO5
Molecular Mass:
231.25 g/mol
Names and Synonyms:
4-(Tert-Butoxycarbonyl)Morpholine-3-Carboxylic Acid
3,4-Morpholinedicarboxylic acid, 4-(1,1-dimethylethyl) ester
4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid
N-Boc-morpholine-3-carboxylic acid
4-[[(1,1-Dimethylethyl)oxy]carbonyl]-3-morpholinecarboxylic acid
Morpholine-3,4-dicarboxylic acid 4-tert-butyl ester
4-Boc-morpholine-3-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCOCC1C(=O)O
InChI:
InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 231.25 g/mol | CAS Common Chemistry |
| 231.24799999999996 g/mol | RDKit | |
| 231.110672644 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCOCC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KVXXEKIGMOEPSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.07 Ų | RDKit |
| LogP | 0.7069000000000001 | RDKit |
| Molar Refractivity | 55.18280000000003 | RDKit |
