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Molecule
1,1-Dimethylethyl 4-Fluoro-4-(Hydroxymethyl)-1-Piperidinecarboxylate
CAS: 614730-97-1 · C11H20FNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614730-97-1
- Molecular Formula
- C11H20FNO3
- Molecular Mass
- 233.28 g/mol
Identifiers
CAS Registry Number
614730-97-1
SMILES
CC(C)(C)OC(=O)N1CCC(F)(CO)CC1
InChI Key
BWZOULIMVKCGII-UHFFFAOYSA-N
InChI
InChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13/h14H,4-8H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 4-Fluoro-4-(Hydroxymethyl)-1-Piperidinecarboxylate Systematic Name
- 1-Piperidinecarboxylic acid, 4-fluoro-4-(hydroxymethyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 4-fluoro-4-(hydroxymethyl)-1-piperidinecarboxylate Synonym
- 4-Fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate Synonym
- 1-Boc-4-Fluoro-4-(hydroxymethyl)piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.28 g/mol | CAS Common Chemistry |
| 233.28299999999993 g/mol | RDKit | |
| 233.283 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(F)(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13/h14H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWZOULIMVKCGII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-fluoro-4-(hydroxymethyl)-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 1.7179 | RDKit |
| Molar Refractivity | 57.96580000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 233.14272172 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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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 = 233.28 g/mol. Edit any field — others recompute live.
