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Molecule
4-(1,1-Dimethylethyl) 1-(9H-Fluoren-9-Ylmethyl) 2-(Carboxymethyl)-1,4-Piperazinedicarboxylate
CAS: 183742-34-9 · C26H30N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 183742-34-9
- Molecular Formula
- C26H30N2O6
- Molecular Mass
- 466.53 g/mol
Identifiers
CAS Registry Number
183742-34-9
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C(CC(=O)O)C1
InChI Key
XHEXEZVLDQGZFP-UHFFFAOYSA-N
InChI
InChI=1S/C26H30N2O6/c1-26(2,3)34-24(31)27-12-13-28(17(15-27)14-23(29)30)25(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,29,30)
Names and Synonyms
- 4-(1,1-Dimethylethyl) 1-(9H-Fluoren-9-Ylmethyl) 2-(Carboxymethyl)-1,4-Piperazinedicarboxylate Systematic Name
- 1,4-Piperazinedicarboxylic acid, 2-(carboxymethyl)-, 4-(1,1-dimethylethyl) 1-(9H-fluoren-9-ylmethyl) ester Synonym
- 4-(1,1-Dimethylethyl) 1-(9H-fluoren-9-ylmethyl) 2-(carboxymethyl)-1,4-piperazinedicarboxylate Synonym
- 2-[1-[[(9H-Fluoren-9-yl)methoxy]carbonyl]-4-(tert-butoxycarbonyl)piperazin-2-yl]acetic acid Synonym
- 2-[1-(9H-Fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic 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(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CCN(C(=O)OC(C)(C)C)CC4CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C26H30N2O6/c1-26(2,3)34-24(31)27-12-13-28(17(15-27)14-23(29)30)25(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=XHEXEZVLDQGZFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl) 1-(9H-fluoren-9-ylmethyl) 2-(carboxymethyl)-1,4-piperazinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.38000000000001 Ų | RDKit |
| 96.38 Ų | RDKit | |
| 95.92 Ų | chempirical lib | |
| LogP | 4.331500000000004 | RDKit |
| 4.3315 | RDKit | |
| 3.91 | chempirical lib | |
| Molar Refractivity | 125.62280000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 466.21038667999994 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.
