Back to Search
2-Azabicyclo[3.1.0]Hexane-3-Carboxamide, (1S,3S,5S)-, Methanesulfonate (1:1)
CAS: 709031-45-8 | C7H14N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
709031-45-8
Molecular Formula:
C7H14N2O4S
Molecular Mass:
222.27 g/mol
Names and Synonyms:
2-Azabicyclo[3.1.0]Hexane-3-Carboxamide, (1S,3S,5S)-, Methanesulfonate (1:1)
2-Azabicyclo[3.1.0]hexane-3-carboxamide, (1S,3S,5S)-, methanesulfonate (1:1)
2-Azabicyclo[3.1.0]hexane-3-carboxamide, (1S,3S,5S)-, monomethanesulfonate
Identifiers:
SMILES:
CS(=O)(=O)O.N=C(O)[C@@H]1C[C@@H]2C[C@@H]2N1
InChI:
InChI=1S/C6H10N2O.CH4O3S/c7-6(9)5-2-3-1-4(3)8-5;1-5(2,3)4/h3-5,8H,1-2H2,(H2,7,9);1H3,(H,2,3,4)/t3-,4-,5-;/m0./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 | 222.27 g/mol | CAS Common Chemistry |
| 222.26600000000002 g/mol | RDKit | |
| 222.067427928 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1NC2CC2C1.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O.CH4O3S/c7-6(9)5-2-3-1-4(3)8-5;1-5(2,3)4/h3-5,8H,1-2H2,(H2,7,9);1H3,(H,2,3,4)/t3-,4-,5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WPIYZQBALIBMAA-SHLRHQAISA-N | CAS Common Chemistry |
| Name | 2-Azabicyclo[3.1.0]hexane-3-carboxamide, (1S,3S,5S)-, methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.48 Ų | RDKit |
| LogP | -0.22392999999999902 | RDKit |
| Molar Refractivity | 51.26380000000002 | RDKit |
