Back to Search
(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 Weight:
127.14299999999999 g/mol
Names and Synonyms:
(1S,2S,5R)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid
(1R,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid
exo(cis)-3,4-Methano-L-proline
cis(exo)-3,4-Methano-L-proline
cis-3,4-Methano-L-proline
exo-3,4-Methanoproline
(1S,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, L-cis-
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, [1S-(1α,2α,5α)]-
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, (1S,2S,5R)-
Identifiers:
SMILES:
O=C(O)[C@H]1NC[C@@H]2C[C@@H]21
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1NCC2CC12 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=JBDOTWVUXVXVDR-YUPRTTJUSA-N None | Legacy Database |
| cas-name | (1S,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid None | Legacy Database |
| LogP | -0.32110000000000016 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.14299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.33 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.02349999999999 | RDKit |
