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Molecule
1-Piperidinecarboxylic Acid, 4-Hydroxy-, Phenylmethyl Ester
CAS: 95798-23-5 · C13H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95798-23-5
- Molecular Formula
- C13H17NO3
- Molecular Mass
- 235.28 g/mol
Identifiers
CAS Registry Number
95798-23-5
SMILES
O=C(OCc1ccccc1)N1CCC(O)CC1
InChI Key
JKIUUDJOCYHIGY-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
Names and Synonyms
- 1-Piperidinecarboxylic Acid, 4-Hydroxy-, Phenylmethyl Ester Systematic Name
- 1-Piperidinecarboxylic acid, 4-hydroxy-, phenylmethyl ester Synonym
- N-(Benzyloxycarbonyl)piperidin-4-ol Synonym
- N-(Benzyloxycarbonyl)-4-hydroxypiperidine Synonym
- 1-(Benzyloxycarbonyl)-4-hydroxypiperidine Synonym
- 1-(Benzyloxycarbonyl)-4-piperidinol Synonym
- Benzyl 4-hydroxy-1-piperidinecarboxylate Synonym
- 4-Hydroxypiperidine-1-carboxylic acid benzyl ester Synonym
- Phenylmethyl 4-hydroxy-1-piperidinecarboxylate Synonym
- 4-Hydroxy-1-(benzyloxycarbonyl)piperidine Synonym
- N-Cbz-piperidin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.28 g/mol | CAS Common Chemistry |
| 235.28299999999993 g/mol | RDKit | |
| 235.283 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCC(O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JKIUUDJOCYHIGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 4-hydroxy-, phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 1.7799 | RDKit |
| Molar Refractivity | 63.440800000000046 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 235.120843404 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 = 235.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO3.
