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(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4,4-Difluorobutanoic Acid
CAS: 467442-21-3 | C19H17F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
467442-21-3
Molecular Formula:
C19H17F2NO4
Molecular Mass:
361.34 g/mol
Names and Synonyms:
(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4,4-Difluorobutanoic Acid
Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4,4-difluoro-, (2S)-
(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4,4-difluorobutanoic acid
(S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-butyric acid
(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4,4-difluorobutanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](CC(F)F)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C19H17F2NO4/c20-17(21)9-16(18(23)24)22-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2,(H,22,25)(H,23,24)/t16-/m0/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 | 361.34 g/mol | CAS Common Chemistry |
| 361.3440000000001 g/mol | RDKit | |
| 361.112564464 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C19H17F2NO4/c20-17(21)9-16(18(23)24)22-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2,(H,22,25)(H,23,24)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYIZPDXXYIFMQC-INIZCTEOSA-N | CAS Common Chemistry |
| Name | (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4,4-difluorobutanoic acid | 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 | 3.837900000000003 | RDKit |
| Molar Refractivity | 91.78160000000004 | RDKit |
