Back to Search
Molecule
1-Piperidinecarboxylic Acid, 4-(Bromomethyl)-, Phenylmethyl Ester
CAS: 159275-17-9 · C14H18BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 159275-17-9
- Molecular Formula
- C14H18BrNO2
- Molecular Mass
- 312.21 g/mol
Identifiers
CAS Registry Number
159275-17-9
SMILES
O=C(OCc1ccccc1)N1CCC(CBr)CC1
InChI Key
XJHKDSZGAWXUTB-UHFFFAOYSA-N
InChI
InChI=1S/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
Names and Synonyms
- 1-Piperidinecarboxylic Acid, 4-(Bromomethyl)-, Phenylmethyl Ester Synonym
- 1-Piperidinecarboxylic acid, 4-(bromomethyl)-, phenylmethyl ester Synonym
- N-Benzyloxycarbonyl-4-bromomethylpiperidine Synonym
- 4-Bromomethylpiperidine-1-carboxylic acid benzyl ester Synonym
- 1-Benzyloxycarbonyl-4-bromomethylpiperidine Synonym
- Benzyl 4-(bromomethyl)piperidine-1-carboxylate Synonym
- Phenylmethyl 4-(bromomethyl)-1-piperidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.21 g/mol | CAS Common Chemistry |
| 312.207 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCC(CBr)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XJHKDSZGAWXUTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 4-(bromomethyl)-, phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 3.430100000000002 | RDKit |
| 3.4301 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 74.71800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 311.052090916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 312.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18BrNO2.
