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1-Pentanone, 2-Amino-4-Methyl-1-[(2R)-2-Methyl-2-Oxiranyl]-, (2S)-, 2,2,2-Trifluoroacetate (1:1)
CAS: 247068-85-5 | C11H18F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
247068-85-5
Molecular Formula:
C11H18F3NO4
Molecular Mass:
285.26 g/mol
Names and Synonyms:
1-Pentanone, 2-Amino-4-Methyl-1-[(2R)-2-Methyl-2-Oxiranyl]-, (2S)-, 2,2,2-Trifluoroacetate (1:1)
1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyl-2-oxiranyl]-, (2S)-, 2,2,2-trifluoroacetate (1:1)
1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyloxiranyl]-, (2S)-, trifluoroacetate
(2R)-2-[(2S)-2-Amino-4-methylpentanoyl]-2-methyloxirane trifluoroacetate
Identifiers:
SMILES:
CC(C)C[C@H](N)C(=O)[C@@]1(C)CO1.O=C(O)C(F)(F)F
InChI:
InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 285.26 g/mol | CAS Common Chemistry |
| 285.26199999999994 g/mol | RDKit | |
| 285.118792716 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F.O=C(C(N)CC(C)C)C1(OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OWGGQBZQMQMPBI-DKXTVVGFSA-N | CAS Common Chemistry |
| Name | 1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyl-2-oxiranyl]-, (2S)-, 2,2,2-trifluoroacetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.92 Ų | RDKit |
| LogP | 1.3510999999999997 | RDKit |
| Molar Refractivity | 60.48520000000002 | RDKit |
