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Molecule
1,1-Dimethylethyl 3-Hydroxy-3-Methyl-1-Piperidinecarboxylate
CAS: 1104083-27-3 · C11H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1104083-27-3
- Molecular Formula
- C11H21NO3
- Molecular Mass
- 215.29 g/mol
Identifiers
CAS Registry Number
1104083-27-3
SMILES
CC1(O)CCCN(C(=O)OC(C)(C)C)C1
InChI Key
IWWAIZZOPVWORI-UHFFFAOYSA-N
InChI
InChI=1S/C11H21NO3/c1-10(2,3)15-9(13)12-7-5-6-11(4,14)8-12/h14H,5-8H2,1-4H3
Names and Synonyms
- 1,1-Dimethylethyl 3-Hydroxy-3-Methyl-1-Piperidinecarboxylate Systematic Name
- 1-Piperidinecarboxylic acid, 3-hydroxy-3-methyl-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3-hydroxy-3-methyl-1-piperidinecarboxylate Synonym
- tert-Butyl 3-hydroxy-3-methylpiperidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.29 g/mol | CAS Common Chemistry |
| 215.29299999999998 g/mol | RDKit | |
| 215.293 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC(O)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO3/c1-10(2,3)15-9(13)12-7-5-6-11(4,14)8-12/h14H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWWAIZZOPVWORI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-hydroxy-3-methyl-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 1.7683 | RDKit |
| Molar Refractivity | 57.66480000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 215.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 215.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H21NO3.
