Back to Search
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclobutanepropanoic Acid
CAS: 478183-62-9 | C22H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
478183-62-9
Molecular Formula:
C22H23NO4
Molecular Mass:
365.43 g/mol
Names and Synonyms:
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclobutanepropanoic Acid
Cyclobutanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)-
(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclobutanepropanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](CC1CCC1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C22H23NO4/c24-21(25)20(12-14-6-5-7-14)23-22(26)27-13-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)19/h1-4,8-11,14,19-20H,5-7,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1
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 |
|---|
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 | 365.43 g/mol | CAS Common Chemistry |
| 365.4290000000001 g/mol | RDKit | |
| 365.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO4/c24-21(25)20(12-14-6-5-7-14)23-22(26)27-13-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)19/h1-4,8-11,14,19-20H,5-7,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOJRBUNCWCPLNH-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclobutanepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 4.372900000000004 | RDKit |
| Molar Refractivity | 103.11860000000006 | RDKit |
