(S)-([1-(2-Fluoro-6-nitro-benzoyl)-phenyl-aminocarbonyl]-propyl)-carbamic Acid tert-Butyl Ester - CAS 870281-84-8
Catalog: |
BB065072 |
Product Name: |
(S)-([1-(2-Fluoro-6-nitro-benzoyl)-phenyl-aminocarbonyl]-propyl)-carbamic Acid tert-Butyl Ester |
CAS: |
870281-84-8 |
Synonyms: |
(S)-tert-Butyl (1-(2-fluoro-6-nitro-N-phenylbenzamido)-1-oxobutan-2-yl)carbamate |
IUPAC Name: | tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate |
Description: | (S)-([1-(2-Fluoro-6-nitro-benzoyl)-phenyl-aminocarbonyl]-propyl)-carbamic Acid tert-Butyl Ester is an intermediate used in the preparation of anti-tumor agent Idelalisib. |
Molecular Weight: | 445.44 |
Molecular Formula: | C22H24FN3O6 |
Canonical SMILES: | CCC(C(=O)N(C1=CC=CC=C1)C(=O)C2=C(C=CC=C2F)[N+](=O)[O-])NC(=O)OC(C)(C)C |
InChI: | InChI=1S/C22H24FN3O6/c1-5-16(24-21(29)32-22(2,3)4)19(27)25(14-10-7-6-8-11-14)20(28)18-15(23)12-9-13-17(18)26(30)31/h6-13,16H,5H2,1-4H3,(H,24,29)/t16-/m0/s1 |
InChI Key: | MVGXHIWNOAUFLP-INIZCTEOSA-N |
References: | Li, G., et al. From Faming Zhuanli Shenqing (2014), CN 104130261 A 20141105. |
GHS Hazard Statement: | H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] |
Precautionary Statement: | P203, P280, P281, P318, P405, and P501 |
Signal Word: | Warning |
Complexity: | 699 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 445.16491366 |
Formal Charge: | 0 |
Heavy Atom Count: | 32 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 445.16491366 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 122Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.3 |
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