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Molecule
Phenylmethyl 3-Amino-1-Piperidinecarboxylate
CAS: 711002-74-3 · C13H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 711002-74-3
- Molecular Formula
- C13H18N2O2
- Molecular Mass
- 234.30 g/mol
Identifiers
CAS Registry Number
711002-74-3
SMILES
NC1CCCN(C(=O)OCc2ccccc2)C1
InChI Key
PBFBPDLWODIXHK-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2
Names and Synonyms
- Phenylmethyl 3-Amino-1-Piperidinecarboxylate Synonym
- 1-Piperidinecarboxylic acid, 3-amino-, phenylmethyl ester Synonym
- Phenylmethyl 3-amino-1-piperidinecarboxylate Synonym
- Benzyl 3-aminopiperidine-1-carboxylate Synonym
- 3-Amino-1-(benzyloxycarbonyl)piperidine Synonym
- 3-Aminopiperidine-1-carboxylic acid benzyl ester Synonym
- 1-Benzyloxycarbonyl-3-aminopiperidine Synonym
- 1-N-Cbz-3-aminopiperidine Synonym
- (RS)-benzyl 3-aminopiperidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.30 g/mol | CAS Common Chemistry |
| 234.299 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBFBPDLWODIXHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3-amino-1-piperidinecarboxylate | 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 | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 1.7463000000000002 | RDKit |
| 1.7463 | RDKit | |
| Molar Refractivity | 65.40940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 234.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 234.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O2.
