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1-(9H-Fluoren-9-Ylmethyl) 4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1,4-Piperidinedicarboxylate
CAS: 368866-07-3 | C26H30N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368866-07-3
Molecular Formula:
C26H30N2O6
Molecular Mass:
466.53 g/mol
Names and Synonyms:
1-(9H-Fluoren-9-Ylmethyl) 4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1,4-Piperidinedicarboxylate
1,4-Piperidinedicarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(9H-fluoren-9-ylmethyl) ester
1-(9H-Fluoren-9-ylmethyl) 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1,4-piperidinedicarboxylate
4-[(tert-Butoxycarbonyl)amino]-1-[[(9H-fluoren-9-yl)methoxy]carbonyl]piperidine-4-carboxylic acid
1-(9H-Fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NC1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChI:
InChI=1S/C26H30N2O6/c1-25(2,3)34-23(31)27-26(22(29)30)12-14-28(15-13-26)24(32)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30)
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 |
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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 | 466.53 g/mol | CAS Common Chemistry |
| 466.5340000000002 g/mol | RDKit | |
| 466.21038668 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1(C(=O)O)CCN(C(=O)OCC2C=3C=CC=CC3C=4C=CC=CC42)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H30N2O6/c1-25(2,3)34-23(31)27-26(22(29)30)12-14-28(15-13-26)24(32)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=SHJZHFAOEGNFGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(9H-Fluoren-9-ylmethyl) 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1,4-piperidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.66000000000001 Ų | RDKit |
| LogP | 4.583800000000004 | RDKit |
| Molar Refractivity | 127.14460000000005 | RDKit |
