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Molecule
1-(1,1-Dimethylethyl) 2-Borono-1-Pyrrolidinecarboxylate
CAS: 149682-75-7 · C9H18BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149682-75-7
- Molecular Formula
- C9H18BNO4
- Molecular Mass
- 215.06 g/mol
Identifiers
CAS Registry Number
149682-75-7
SMILES
CC(C)(C)OC(=O)N1CCCC1B(O)O
InChI Key
UIIUYLRUCQCTST-UHFFFAOYSA-N
InChI
InChI=1S/C9H18BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h7,13-14H,4-6H2,1-3H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-Borono-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) ester Synonym
- 1-(1,1-Dimethylethyl) 2-borono-1-pyrrolidinecarboxylate Synonym
- [1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]boronic acid Synonym
- NT 0187 Synonym
- [1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid Synonym
- 1-N-Boc-Pyrrolidin-2-ylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.06 g/mol | CAS Common Chemistry |
| 215.058 g/mol | RDKit | |
| 215.132888456 g/mol | RDKit | |
| InChI Key | InChIKey=UIIUYLRUCQCTST-UHFFFAOYSA-N | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H18BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h7,13-14H,4-6H2,1-3H3 | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-borono-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.0 Ų | RDKit |
| 69.77 Ų | chempirical lib | |
| LogP | 0.3979 | RDKit |
| Molar Refractivity | 56.15360000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 215.056 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 215.06 g/mol. Edit any field — others recompute live.
