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Molecule
4-(Tert-Butoxycarbonyl)Morpholine-3-Carboxylic Acid
CAS: 212650-43-6 · C10H17NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 212650-43-6
- Molecular Formula
- C10H17NO5
- Molecular Mass
- 231.25 g/mol
Identifiers
CAS Registry Number
212650-43-6
SMILES
CC(C)(C)OC(=O)N1CCOCC1C(=O)O
InChI Key
KVXXEKIGMOEPSA-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Tert-Butoxycarbonyl)Morpholine-3-Carboxylic Acid Synonym
- 3,4-Morpholinedicarboxylic acid, 4-(1,1-dimethylethyl) ester Synonym
- 4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid Synonym
- N-Boc-morpholine-3-carboxylic acid Synonym
- 4-[[(1,1-Dimethylethyl)oxy]carbonyl]-3-morpholinecarboxylic acid Synonym
- Morpholine-3,4-dicarboxylic acid 4-tert-butyl ester Synonym
- 4-Boc-morpholine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.25 g/mol | CAS Common Chemistry |
| 231.24799999999996 g/mol | RDKit | |
| 231.248 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 |
| 75.84 Ų | chempirical lib | |
| LogP | 0.7069000000000001 | RDKit |
| 0.7069 | RDKit | |
| Molar Refractivity | 55.18280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 231.110672644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 231.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO5.
