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(2S,5R)-5-[(Phenylmethoxy)Amino]-2-Piperidinecarboxamide
CAS: 1416134-49-0 | C13H19N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1416134-49-0
Molecular Formula:
C13H19N3O2
Molecular Mass:
249.31 g/mol
Names and Synonyms:
(2S,5R)-5-[(Phenylmethoxy)Amino]-2-Piperidinecarboxamide
2-Piperidinecarboxamide, 5-[(phenylmethoxy)amino]-, (2S,5R)-
(2S,5R)-5-[(Phenylmethoxy)amino]-2-piperidinecarboxamide
Identifiers:
SMILES:
N=C(O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1
InChI:
InChI=1S/C13H19N3O2/c14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2,(H2,14,17)/t11-,12+/m1/s1
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 |
|---|
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 | 249.31 g/mol | CAS Common Chemistry |
| 249.31400000000002 g/mol | RDKit | |
| 249.147726848 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1NCC(NOCC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H19N3O2/c14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2,(H2,14,17)/t11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OWIVQKMLPQEEGV-NEPJUHHUSA-N | CAS Common Chemistry |
| Name | (2S,5R)-5-[(Phenylmethoxy)amino]-2-piperidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.37 Ų | RDKit |
| LogP | 1.3636699999999995 | RDKit |
| Molar Refractivity | 69.53490000000004 | RDKit |
