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Cyclopropanepropanoic Acid, Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-, (R)-
CAS: 170642-29-2 | C21H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
170642-29-2
Molecular Formula:
C21H21NO4
Molecular Mass:
351.40 g/mol
Names and Synonyms:
Cyclopropanepropanoic Acid, Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-, (R)-
Cyclopropanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)-
Fmoc-D-Cpa-OH
(2R)-3-Cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@@H](CC1CC1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C21H21NO4/c23-20(24)19(11-13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m1/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 | 351.40 g/mol | CAS Common Chemistry |
| 351.4020000000001 g/mol | RDKit | |
| 351.147058152 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO4/c23-20(24)19(11-13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DRGUEWQZLABTFG-LJQANCHMSA-N | CAS Common Chemistry |
| Name | Cyclopropanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)- | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 3.982800000000003 | RDKit |
| Molar Refractivity | 98.50160000000005 | RDKit |
