tert-butyl (R)-2-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)pyrrolidine-1-carboxylate
DOI: 10.14469/hpc/1876 Metadata
Created: 2016-11-06 08:28
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 29MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 6KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
13.mnova | 47MB | chemical/x-mnova | MestreNova dataset |
13.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 13.mnova |
chemdraw.cdxml | 16KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C16H30BNO4/c1-14(2,3)20-13(19)18-10-8-9-12(18)11-17-21-15(4,5)16(6,7)22-17/h12H,8-11H2,1-7H3/t12-/m0/s1 |
inchi | InChI=1S/C16H30BNO4/c1-12(2)21-17(22-13(3)4)11-14-9-8-10-18(14)15(19)20-16(5,6)7/h14H,8-11H2,1-7H3/t14-/m0/s1 |
inchi | InChI=1S/C16H30BNO4/c1-14(2,3)20-13(19)18-10-8-9-12(18)11-17-21-15(4,5)16(6,7)22-17/h12H,8-11H2,1-7H3/t12-/m0/s1 |
inchikey | YSQASZQHGRXRSL-LBPRGKRZSA-N |
inchikey | LAGRLVVBOLSELB-AWEZNQCLSA-N |
inchikey | YSQASZQHGRXRSL-LBPRGKRZSA-N |