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(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclohexanepropanoic Acid
CAS: 144701-25-7 | C24H27NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144701-25-7
Molecular Formula:
C24H27NO4
Molecular Mass:
393.48 g/mol
Names and Synonyms:
(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclohexanepropanoic Acid
Cyclohexanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)-
Cyclohexanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)-
(αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclohexanepropanoic acid
(2R)-3-Cyclohexyl-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@@H](CC1CCCCC1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C24H27NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27)/t22-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 | 393.48 g/mol | CAS Common Chemistry |
| 393.48300000000006 g/mol | RDKit | |
| 393.194008344 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H27NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HIJAUEZBPWTKIV-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclohexanepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.153100000000005 | RDKit |
| Molar Refractivity | 112.35260000000005 | RDKit |
