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Molecule
4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Tetrahydro-2H-Pyran-4-Carboxylic Acid
CAS: 172843-97-9 · C11H19NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 172843-97-9
- Molecular Formula
- C11H19NO5
- Molecular Mass
- 245.28 g/mol
Identifiers
CAS Registry Number
172843-97-9
SMILES
CC(C)(C)OC(O)=NC1(C(=O)O)CCOCC1
InChI Key
SPPDKPRJPFTBEV-UHFFFAOYSA-N
InChI
InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
Names and Synonyms
- 4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Tetrahydro-2H-Pyran-4-Carboxylic Acid Synonym
- 2H-Pyran-4-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]tetrahydro- Synonym
- 4-[[(1,1-Dimethylethoxy)carbonyl]amino]tetrahydro-2H-pyran-4-carboxylic acid Synonym
- 4-[(tert-Butoxycarbonyl)amino]-3,4,5,6-tetrahydro-2H-pyran-4-carboxylic acid Synonym
- 4-[(tert-Butoxycarbonyl)amino]tetrahydro-2H-pyran-4-carboxylic acid Synonym
- 4-(Boc-amino)tetrahydropyran-4-carboxylic acid Synonym
- 4-[[[tert-Butoxy)carbonyl]amino]oxane-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.28 g/mol | CAS Common Chemistry |
| 245.27499999999992 g/mol | RDKit | |
| 245.275 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1(C(=O)O)CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SPPDKPRJPFTBEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[[(1,1-Dimethylethoxy)carbonyl]amino]tetrahydro-2H-pyran-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 1.3492999999999995 | RDKit |
| 1.3493 | RDKit | |
| Molar Refractivity | 61.32160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 245.126322708 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.
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MW = 245.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO5.
