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Molecule
1,1-Dimethylethyl (2S)-2-(5-Bromo-1H-Imidazol-2-Yl)-1-Pyrrolidinecarboxylate
CAS: 1007882-59-8 · C12H18BrN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1007882-59-8
- Molecular Formula
- C12H18BrN3O2
- Molecular Mass
- 316.20 g/mol
Identifiers
CAS Registry Number
1007882-59-8
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1
InChI Key
GAZHEEFWONCMGH-QMMMGPOBSA-N
InChI
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (2S)-2-(5-Bromo-1H-Imidazol-2-Yl)-1-Pyrrolidinecarboxylate Synonym
- 1-Pyrrolidinecarboxylic acid, 2-(5-bromo-1H-imidazol-2-yl)-, 1,1-dimethylethyl ester, (2S)- Synonym
- (S)-tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate Synonym
- tert-Butyl (S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate Synonym
- 1-Pyrrolidinecarboxylic acid 2-(5-bromo-1H-imidazol-2-yl)-, 1,1-dimethylethyl ester (2S)- Synonym
- tert-Butyl (S)-2-(4-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate Synonym
- 1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.20 g/mol | CAS Common Chemistry |
| 316.19899999999996 g/mol | RDKit | |
| 316.199 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1C2=NC=C(Br)N2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GAZHEEFWONCMGH-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.22 Ų | RDKit |
| 53.7 Ų | chempirical lib | |
| LogP | 3.244200000000002 | RDKit |
| 3.2442 | RDKit | |
| Molar Refractivity | 71.20270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 315.05823891600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 316.20 g/mol. Edit any field — others recompute live.
