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Molecule
(1S,2S,5R)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid
CAS: 22255-16-9 · C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22255-16-9
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
22255-16-9
SMILES
O=C(O)[C@H]1NC[C@@H]2C[C@@H]21
InChI Key
JBDOTWVUXVXVDR-YUPRTTJUSA-N
InChI
InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5-/m0/s1
Names and Synonyms
- (1S,2S,5R)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid Systematic Name
- 3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, (1S,2S,5R)- Synonym
- 3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, [1S-(1α,2α,5α)]- Synonym
- 3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, L-cis- Synonym
- (1S,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid Synonym
- exo-3,4-Methanoproline Synonym
- cis-3,4-Methano-L-proline Synonym
- cis(exo)-3,4-Methano-L-proline Synonym
- exo(cis)-3,4-Methano-L-proline Synonym
- (1R,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.143 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC2CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBDOTWVUXVXVDR-YUPRTTJUSA-N | CAS Common Chemistry |
| Name | (1S,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.32110000000000016 | RDKit |
| -0.3211 | RDKit | |
| Molar Refractivity | 31.02349999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 127.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 127.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO2.
