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Molecule
Hexahydropyrrolo[3,4-C]Pyrrole-2-Carboxylic Acid Tert-Butyl Ester
CAS: 141449-85-6 · C11H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141449-85-6
- Molecular Formula
- C11H20N2O2
- Molecular Mass
- 212.29 g/mol
Identifiers
CAS Registry Number
141449-85-6
SMILES
CC(C)(C)OC(=O)N1CC2CNCC2C1
InChI Key
FYUVLZRRIRGSTE-UHFFFAOYSA-N
InChI
InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h8-9,12H,4-7H2,1-3H3
Names and Synonyms
- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carboxylic Acid Tert-Butyl Ester Synonym
- Pyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester Synonym
- Hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester Synonym
- 3-Boc-3,7-diazabicyclo[3.3.0]octane Synonym
- Hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid tert-butyl ester Synonym
- 2-(tert-Butoxycarbonyl)hexahydropyrrolo[3,4-c]pyrrole Synonym
- N-(tert-Butoxycarbonyl)-3,7-diazabicyclo[3.3.0]octane Synonym
- tert-Butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate Synonym
- tert-Butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate Synonym
- 2,3,3a,4,6,6a-Hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid tert-butyl ester Synonym
- 2-Boc-Hexahydropyrrolo[3,4-c]pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.29 g/mol | CAS Common Chemistry |
| 212.29299999999998 g/mol | RDKit | |
| 212.293 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2CNCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h8-9,12H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYUVLZRRIRGSTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| 41.34 Ų | chempirical lib | |
| LogP | 1.0727 | RDKit |
| Molar Refractivity | 57.656700000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 212.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 212.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20N2O2.
