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Molecule
(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4,4-Difluorobutanoic Acid
CAS: 467442-21-3 · C19H17F2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 467442-21-3
- Molecular Formula
- C19H17F2NO4
- Molecular Mass
- 361.34 g/mol
Identifiers
CAS Registry Number
467442-21-3
SMILES
O=C(O)[C@H](CC(F)F)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
AYIZPDXXYIFMQC-INIZCTEOSA-N
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
Names and Synonyms
- (2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4,4-Difluorobutanoic Acid Systematic Name
- Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4,4-difluoro-, (2S)- Synonym
- (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4,4-difluorobutanoic acid Synonym
- (S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-butyric acid Synonym
- (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4,4-difluorobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.34 g/mol | CAS Common Chemistry |
| 361.3440000000001 g/mol | RDKit | |
| 361.344 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 |
| 3.8379 | RDKit | |
| Molar Refractivity | 91.78160000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 361.112564464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 361.34 g/mol. Edit any field — others recompute live.
