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Molecule
(2S,5R)-5-[(Phenylmethoxy)Amino]-2-Piperidinecarboxamide
CAS: 1416134-49-0 · C13H19N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1416134-49-0
- Molecular Formula
- C13H19N3O2
- Molecular Mass
- 249.31 g/mol
Identifiers
CAS Registry Number
1416134-49-0
SMILES
N=C(O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1
InChI Key
OWIVQKMLPQEEGV-NEPJUHHUSA-N
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
Names and Synonyms
- (2S,5R)-5-[(Phenylmethoxy)Amino]-2-Piperidinecarboxamide Synonym
- 2-Piperidinecarboxamide, 5-[(phenylmethoxy)amino]-, (2S,5R)- Synonym
- (2S,5R)-5-[(Phenylmethoxy)amino]-2-piperidinecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.31 g/mol | CAS Common Chemistry |
| 249.31400000000002 g/mol | RDKit | |
| 249.314 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 |
| 1.3637 | RDKit | |
| Molar Refractivity | 69.53490000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 249.147726848 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.
External Resources
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MW = 249.31 g/mol. Edit any field — others recompute live.
