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Hexahydropyrrolo[3,4-C]Pyrrole-2-Carboxylic Acid Tert-Butyl Ester
CAS: 141449-85-6 | C11H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141449-85-6
Molecular Formula:
C11H20N2O2
Molecular Mass:
212.29 g/mol
Names and Synonyms:
Hexahydropyrrolo[3,4-C]Pyrrole-2-Carboxylic Acid Tert-Butyl Ester
Pyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester
Hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester
3-Boc-3,7-diazabicyclo[3.3.0]octane
Hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid tert-butyl ester
2-(tert-Butoxycarbonyl)hexahydropyrrolo[3,4-c]pyrrole
N-(tert-Butoxycarbonyl)-3,7-diazabicyclo[3.3.0]octane
tert-Butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
tert-Butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
2,3,3a,4,6,6a-Hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid tert-butyl ester
2-Boc-Hexahydropyrrolo[3,4-c]pyrrole
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC2CNCC2C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.29 g/mol | CAS Common Chemistry |
| 212.29299999999998 g/mol | RDKit | |
| 212.15247788 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 |
| LogP | 1.0727 | RDKit |
| Molar Refractivity | 57.656700000000036 | RDKit |
