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Molecule
Phenylmethyl 3-(Hydroxymethyl)-1-Piperidinecarboxylate
CAS: 39945-51-2 · C14H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39945-51-2
- Molecular Formula
- C14H19NO3
- Molecular Mass
- 249.31 g/mol
Identifiers
CAS Registry Number
39945-51-2
SMILES
O=C(OCc1ccccc1)N1CCCC(CO)C1
InChI Key
XLWOOUZKMJBINO-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
Names and Synonyms
- Phenylmethyl 3-(Hydroxymethyl)-1-Piperidinecarboxylate Synonym
- 1-Piperidinecarboxylic acid, 3-(hydroxymethyl)-, phenylmethyl ester Synonym
- Phenylmethyl 3-(hydroxymethyl)-1-piperidinecarboxylate Synonym
- 1-Benzyloxycarbonyl-3-piperidinemethanol Synonym
- 3-Hydroxymethylpiperidine-1-carboxylic acid benzyl ester Synonym
- Benzyl 3-(hydroxymethyl)piperidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.31 g/mol | CAS Common Chemistry |
| 249.30999999999992 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC(CO)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XLWOOUZKMJBINO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3-(hydroxymethyl)-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 2.0275 | RDKit |
| Molar Refractivity | 68.00980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 249.136493468 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 = 249.31 g/mol. Edit any field — others recompute live.
