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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
Names and Synonyms:
1-(1,1-Dimethylethyl) 2-Borono-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) ester
1-(1,1-Dimethylethyl) 2-borono-1-pyrrolidinecarboxylate
[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]boronic acid
NT 0187
[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
1-N-Boc-Pyrrolidin-2-ylboronic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCCC1B(O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 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 |
| LogP | 0.3979 | RDKit |
| Molar Refractivity | 56.15360000000003 | RDKit |
