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Molecule
2-Azabicyclo[3.1.0]Hexane-3-Carboxamide, (1S,3S,5S)-, Methanesulfonate (1:1)
CAS: 709031-45-8 · C7H14N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 709031-45-8
- Molecular Formula
- C7H14N2O4S
- Molecular Mass
- 222.27 g/mol
Identifiers
CAS Registry Number
709031-45-8
SMILES
CS(=O)(=O)O.N=C(O)[C@@H]1C[C@@H]2C[C@@H]2N1
InChI Key
WPIYZQBALIBMAA-SHLRHQAISA-N
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
Names and Synonyms
- 2-Azabicyclo[3.1.0]Hexane-3-Carboxamide, (1S,3S,5S)-, Methanesulfonate (1:1) Synonym
- 2-Azabicyclo[3.1.0]hexane-3-carboxamide, (1S,3S,5S)-, methanesulfonate (1:1) Synonym
- 2-Azabicyclo[3.1.0]hexane-3-carboxamide, (1S,3S,5S)-, monomethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.27 g/mol | CAS Common Chemistry |
| 222.26600000000002 g/mol | RDKit | |
| 222.266 g/mol | RDKit | |
| 222.259 g/mol | chempirical lib | |
| 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 |
| -0.2239 | RDKit | |
| Molar Refractivity | 51.26380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 222.067427928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 222.27 g/mol. Edit any field — others recompute live.
