| CAS Number | 1212064-03-3 |
| Catalog Number | AG009WRM(AGN-PC-0WAFEM) |
| Chemical Name | Trans (+/-) [4-(Trifluoromethyl)Pyrrolidine]-1,3-Dicarboxylic Acid 1-Tert-Butyl Ester |
| IUPAC Name | (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid |
| InChI | InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m1/s1 |
| InChI Key | DIFRWCMZFYQBQP-RNFRBKRXSA-N |
| MDL Number | MFCD09910397 |
| Molecular Formula | C11H16F3NO4 |
| Molecular Weight | 283.2442 |
| SMILES | CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(F)(F)F)C(O)=O |
| Synonyms | TRANS (+/-) [4-(TRIFLUOROMETHYL)PYRROLIDINE]-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER,
1212064-03-3,
SCHEMBL14802009,
(3S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid,
DIFRWCMZFYQBQP-RNFRBKRXSA-N,
1808850-39-6,
AR1334,
KM5637,
MFCD09910397,
ZINC22200470,
trans-1-[(tert-Butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid,
AS-45092,
BB 0260849,
CS-0047371,
EN300-210311,
Z2168499562,
trans-1-(tert-Butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid,
|
| Complexity | 375 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.103g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.247g/mol |
| Monoisotopic Mass | 283.103g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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