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Molecule
(Βr)-4-Bromo-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenepropanoic Acid
CAS: 220498-04-4 · C24H20BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 220498-04-4
- Molecular Formula
- C24H20BrNO4
- Molecular Mass
- 466.33 g/mol
Identifiers
CAS Registry Number
220498-04-4
SMILES
O=C(O)C[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1
InChI Key
GVCLAQFMSVKNKH-JOCHJYFZSA-N
InChI
InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
Names and Synonyms
- (Βr)-4-Bromo-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenepropanoic Acid Systematic Name
- Benzenepropanoic acid, 4-bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βR)- Synonym
- (βR)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenepropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.33 g/mol | CAS Common Chemistry |
| 466.3310000000001 g/mol | RDKit | |
| 466.331 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C4=CC=C(Br)C=C4)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVCLAQFMSVKNKH-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | (βR)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.708000000000005 | RDKit |
| 5.708 | RDKit | |
| Molar Refractivity | 118.87260000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 465.05757022 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 466.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H20BrNO4.
