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Molecule
Rel-(3Ar,6As)-Octahydro-2-(Phenylmethyl)Pyrrolo[3,4-C]Pyrrole
CAS: 172739-04-7 · C13H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 172739-04-7
- Molecular Formula
- C13H18N2
- Molecular Mass
- 202.30 g/mol
Identifiers
CAS Registry Number
172739-04-7
SMILES
c1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1
InChI Key
AOBSJQWEYXEPBK-BETUJISGNA-N
InChI
InChI=1/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2/t12-,13+
Names and Synonyms
- Rel-(3Ar,6As)-Octahydro-2-(Phenylmethyl)Pyrrolo[3,4-C]Pyrrole Synonym
- Pyrrolo[3,4-c]pyrrole, octahydro-2-(phenylmethyl)-, (3aR,6aS)-rel- Synonym
- Pyrrolo[3,4-c]pyrrole, octahydro-2-(phenylmethyl)-, cis- Synonym
- rel-(3aR,6aS)-Octahydro-2-(phenylmethyl)pyrrolo[3,4-c]pyrrole Synonym
- cis-2-Benzyloctahydropyrrolo[3,4-c]pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.301 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)CN2CC3CNCC3C2 | CAS Common Chemistry |
| InChI | InChI=1/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2/t12-,13+ | CAS Common Chemistry |
| InChI Key | InChIKey=AOBSJQWEYXEPBK-BETUJISGNA-N | CAS Common Chemistry |
| Name | rel-(3aR,6aS)-Octahydro-2-(phenylmethyl)pyrrolo[3,4-c]pyrrole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.3377999999999999 | RDKit |
| 1.3378 | RDKit | |
| Molar Refractivity | 61.568700000000035 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 202.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 202.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2.
