Back to Search
(4Ar,7Ar)-Octahydro-1H-Pyrrolo[3,4-B]Pyridine
CAS: 151213-42-2 | C7H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151213-42-2
Molecular Formula:
C7H14N2
Molecular Mass:
126.20 g/mol
Names and Synonyms:
(4Ar,7Ar)-Octahydro-1H-Pyrrolo[3,4-B]Pyridine
1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aR,7aR)-
1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aR-cis)-
(4aR,7aR)-Octahydro-1H-pyrrolo[3,4-b]pyridine
[(4aR,7aR)-Octahydro-6H-pyrrolo[3,4-b]pyridine
(1R,6R)-2,8-Diazabicyclo[4.3.0]nonane
(4aS,7aS)-Octahydro-6H-Pyrrolo[3,4-b]pyridine
(4AR,7aR)-octahydro-1H-pyrrolo[3,4-b]pyridine
Identifiers:
SMILES:
C1CN[C@H]2CNC[C@H]2C1
InChI:
InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m1/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 | 126.20 g/mol | CAS Common Chemistry |
| 126.203 g/mol | RDKit | |
| 126.11569844799999 g/mol | RDKit | |
| Canonical SMILES | N1CC2NCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KSCPLKVBWDOSAI-RQJHMYQMSA-N | CAS Common Chemistry |
| Name | (4aR,7aR)-Octahydro-1H-pyrrolo[3,4-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | -0.04220000000000024 | RDKit |
| Molar Refractivity | 37.3844 | RDKit |
