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Molecule
1-(9H-Fluoren-9-Ylmethyl) 4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1,4-Piperidinedicarboxylate
CAS: 368866-07-3 · C26H30N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 368866-07-3
- Molecular Formula
- C26H30N2O6
- Molecular Mass
- 466.53 g/mol
Identifiers
CAS Registry Number
368866-07-3
SMILES
CC(C)(C)OC(O)=NC1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChI Key
SHJZHFAOEGNFGY-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(9H-Fluoren-9-Ylmethyl) 4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1,4-Piperidinedicarboxylate Systematic Name
- 1,4-Piperidinedicarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(9H-fluoren-9-ylmethyl) ester Synonym
- 1-(9H-Fluoren-9-ylmethyl) 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1,4-piperidinedicarboxylate Synonym
- 4-[(tert-Butoxycarbonyl)amino]-1-[[(9H-fluoren-9-yl)methoxy]carbonyl]piperidine-4-carboxylic acid Synonym
- 1-(9H-Fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.53 g/mol | CAS Common Chemistry |
| 466.5340000000002 g/mol | RDKit | |
| 466.534 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 |
| 108.66 Ų | RDKit | |
| 108.43 Ų | chempirical lib | |
| LogP | 4.583800000000004 | RDKit |
| 4.5838 | RDKit | |
| Molar Refractivity | 127.14460000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 466.21038668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 466.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H30N2O6.
