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Molecule
(1R,2S,5R)-7-Oxo-6-(Phenylmethoxy)-1,6-Diazabicyclo[3.2.1]Octane-2-Carboxamide
CAS: 1192651-49-2 · C14H17N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1192651-49-2
- Molecular Formula
- C14H17N3O3
- Molecular Mass
- 275.31 g/mol
Identifiers
CAS Registry Number
1192651-49-2
SMILES
N=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChI Key
HYTSWLKLRKLRHK-NEPJUHHUSA-N
InChI
InChI=1S/C14H17N3O3/c15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,15,18)/t11-,12+/m1/s1
Names and Synonyms
- (1R,2S,5R)-7-Oxo-6-(Phenylmethoxy)-1,6-Diazabicyclo[3.2.1]Octane-2-Carboxamide Systematic Name
- 1,6-Diazabicyclo[3.2.1]octane-2-carboxamide, 7-oxo-6-(phenylmethoxy)-, (1R,2S,5R)- Synonym
- (1R,2S,5R)-7-Oxo-6-(phenylmethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide Synonym
- (2S,5R)-6-(Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.31 g/mol | CAS Common Chemistry |
| 275.308 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1N2C(=O)N(OCC=3C=CC=CC3)C(C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O3/c15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,15,18)/t11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HYTSWLKLRKLRHK-NEPJUHHUSA-N | CAS Common Chemistry |
| Name | (1R,2S,5R)-7-Oxo-6-(phenylmethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.86 Ų | RDKit |
| LogP | 1.9220699999999997 | RDKit |
| 1.9221 | RDKit | |
| Molar Refractivity | 72.33750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 275.126991404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 275.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H17N3O3.
