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1,1-Dimethylethyl (1R,3S,4S)-3-(6-Bromo-1H-Benzimidazol-2-Yl)-2-Azabicyclo[2.2.1]Heptane-2-Carboxylate
CAS: 1256387-74-2 | C18H22BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1256387-74-2
Molecular Formula:
C18H22BrN3O2
Molecular Mass:
392.30 g/mol
Names and Synonyms:
1,1-Dimethylethyl (1R,3S,4S)-3-(6-Bromo-1H-Benzimidazol-2-Yl)-2-Azabicyclo[2.2.1]Heptane-2-Carboxylate
2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)-
1,1-Dimethylethyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1
InChI:
InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| 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 | 392.30 g/mol | CAS Common Chemistry |
| 392.29699999999997 g/mol | RDKit | |
| 391.08953904400005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(C2=NC=3C=C(Br)C=CC3N2)C4CCC1C4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IODPTNKFQCJTSI-NVBFEUDRSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.22 Ų | RDKit |
| LogP | 4.785900000000004 | RDKit |
| Molar Refractivity | 95.73670000000004 | RDKit |
