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(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
Names and Synonyms:
(1R,2S,5R)-7-Oxo-6-(Phenylmethoxy)-1,6-Diazabicyclo[3.2.1]Octane-2-Carboxamide
1,6-Diazabicyclo[3.2.1]octane-2-carboxamide, 7-oxo-6-(phenylmethoxy)-, (1R,2S,5R)-
(1R,2S,5R)-7-Oxo-6-(phenylmethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
(2S,5R)-6-(Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
Identifiers:
SMILES:
N=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
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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 | 275.31 g/mol | CAS Common Chemistry |
| 275.308 g/mol | RDKit | |
| 275.126991404 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 |
| Molar Refractivity | 72.33750000000003 | RDKit |
