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Pyrrolidine, 2-[(3As,4S,6S,7Ar)-Hexahydro-3A,5,5-Trimethyl-4,6-Methano-1,3,2-Benzodioxaborol-2-Yl]-, Hydrochloride (1:1), (2R)-
CAS: 147208-69-3 | C14H25BClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147208-69-3
Molecular Formula:
C14H25BClNO2
Molecular Mass:
285.62 g/mol
Names and Synonyms:
Pyrrolidine, 2-[(3As,4S,6S,7Ar)-Hexahydro-3A,5,5-Trimethyl-4,6-Methano-1,3,2-Benzodioxaborol-2-Yl]-, Hydrochloride (1:1), (2R)-
Pyrrolidine, 2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-, hydrochloride (1:1), (2R)-
Pyrrolidine, 2-(hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl)-, hydrochloride, [3aS-[2(S*),3aα,4β,6β,7aα]]-
Pyrrolidine, 2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-, hydrochloride, (2R)-
4,6-Methano-1,3,2-benzodioxaborole, pyrrolidine deriv.
Identifiers:
SMILES:
CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4)O[C@@]3(C)[C@H]1C2.Cl
InChI:
InChI=1S/C14H24BNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12;/h9-12,16H,4-8H2,1-3H3;1H/t9-,10-,11+,12-,14-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 | 285.62 g/mol | CAS Common Chemistry |
| 285.62399999999997 g/mol | RDKit | |
| 285.16668712 g/mol | RDKit | |
| Canonical SMILES | Cl.O1B(OC2(C)C1CC3CC2C3(C)C)C4NCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C14H24BNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12;/h9-12,16H,4-8H2,1-3H3;1H/t9-,10-,11+,12-,14-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVVMNBVQOPZMPY-AKDYBRCWSA-N | CAS Common Chemistry |
| Name | Pyrrolidine, 2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-, hydrochloride (1:1), (2R)- | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.49 Ų | RDKit |
| LogP | 2.427700000000001 | RDKit |
| Molar Refractivity | 78.38470000000005 | RDKit |
