(S)-1-(tert-Butoxycarbonyl)-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
Basic information
- CAS
1217832-93-3- Standard SMILES
CC(C)(C)OC(=O)N1CCC[C@]1(Cc1cccc(C(F)(F)F)c1)C(=O)O- InChIKey
WXGUGSIKOXDJSI-KRWDZBQOSA-N- Molecular formula
- C18H22F3NO4
- Average molar mass
- 373.4 g/mol
- Monoisotopic mass
- 373.15009267
Names & identifiers
- Preferred name
- (S)-1-(tert-Butoxycarbonyl)-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
- IUPAC
- (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
- English name
- Boc-(S)-alpha-(3-trifluoromethyl-benzyl)-proline
- Molecular formula
- C18H22F3NO4
- Molecular weight
- 373.37
Names & synonyms
1217832-93-3(S)-1-(tert-Butoxycarbonyl)-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acidBoc-(S)-alpha-(3-trifluoromethyl-benzyl)-prolineMFCD06796800(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid(S)-1-(tert-Butoxycarbonyl)-2-(3-(trifluoromethyl)-benzyl)pyrrolidine-2-carboxylic acidstarbld0000464DTXSID40428027AKOS015949613(2S)-1-tert-butoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acidPS-125961-(tert-Butoxycarbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}-D-proline
Show more names
Boc-(S)-a-(3-trifluoromethylbenzyl)prolineN-(t-Butoxycarbonyl)-2-(3-trifluoromethylbenzyl)-D-prolineN-α-t-Butoxycarbonyl-(S)-α-(3-trifluoromethylbenzyl)proline(Tert-Butoxy)Carbonyl (S)-Alpha-(3-trifluoromethyl-benzyl)-Pro(2S)-1-[(tert-butoxy)carbonyl]-2-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid1,2-Pyrrolidinedicarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 544
Physicochemical properties
- Boiling point
- 442.5 · 442.5±45.0 °C(Predicted)
- Density
- 1.289 · 1.289±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.84 · 3.84±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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