| CAS Number | 251349-54-9 |
| Catalog Number | AG00BJ27(AGN-PC-0R0USN) |
| Chemical Name | 2-[(2S)-1-[(1,1-diMethylethoxy)carbonyl]2-pyrrolidinyl]-4-thiazolecarboxylic acid |
| IUPAC Name | 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid |
| InChI | InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-6-4-5-9(15)10-14-8(7-20-10)11(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)/t9-/m0/s1 |
| InChI Key | DPLVJSMBNOUIIM-VIFPVBQESA-N |
| MDL Number | MFCD22371193 |
| Molecular Formula | C13H18N2O4S |
| Molecular Weight | 298.3580 |
| SMILES | O=C(C1=CSC([C@H]2N(C(OC(C)(C)C)=O)CCC2)=N1)O |
| Synonyms | Antibiotic-5d,
251349-54-9,
2-[(2S)-1-[(1,1-DIMETHYLETHOXY)CARBONYL]2-PYRROLIDINYL]-4-THIAZOLECARBOXYLIC ACID,
2-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid,
SCHEMBL1276058,
ZINC5950414,
AKOS032944900,
CS-6105,
SB18048,
HY-100833,
2-[(2S)-1-(tert-Butoxycarbonyl)pyrrolidine-2alpha-yl]thiazole-4-carboxylic acid,
AIDS106755,
CS-BO-00123,
CID10709196,
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| Complexity | 396 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.357g/mol |
| Monoisotopic Mass | 298.099g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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