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1,1-Dimethylethyl 4-Fluoro-4-(Hydroxymethyl)-1-Piperidinecarboxylate
CAS: 614730-97-1 | C11H20FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614730-97-1
Molecular Formula:
C11H20FNO3
Molecular Mass:
233.28 g/mol
Names and Synonyms:
1,1-Dimethylethyl 4-Fluoro-4-(Hydroxymethyl)-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 4-fluoro-4-(hydroxymethyl)-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 4-fluoro-4-(hydroxymethyl)-1-piperidinecarboxylate
4-Fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid tert-butyl ester
tert-Butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
1-Boc-4-Fluoro-4-(hydroxymethyl)piperidine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC(F)(CO)CC1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 233.28 g/mol | CAS Common Chemistry |
| 233.28299999999993 g/mol | RDKit | |
| 233.14272172 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 |
| LogP | 1.7179 | RDKit |
| Molar Refractivity | 57.96580000000004 | RDKit |
