(E)-5-[3-[[(1,1-Dimethylethoxy)carbonyl]amino]phenyl]-2-penten-4-ynoic Acid Methyl Ester - CAS 1346606-47-0
Catalog: |
BB067136 |
Product Name: |
(E)-5-[3-[[(1,1-Dimethylethoxy)carbonyl]amino]phenyl]-2-penten-4-ynoic Acid Methyl Ester |
CAS: |
1346606-47-0 |
Synonyms: |
(E)-5-[3-[[(1,1-Dimethylethoxy)carbonyl]amino]phenyl]-2-penten-4-ynoic Acid Methyl Ester; Ethyl (E)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-en-4-ynoate |
IUPAC Name: | ethyl (E)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-en-4-ynoate |
Description: | Intermediate in the synthesis of Oxamflatin (O845090). |
Molecular Weight: | 315.36 |
Molecular Formula: | C18H21NO4 |
Canonical SMILES: | CCOC(=O)C=CC#CC1=CC(=CC=C1)NC(=O)OC(C)(C)C |
InChI: | InChI=1S/C18H21NO4/c1-5-22-16(20)12-7-6-9-14-10-8-11-15(13-14)19-17(21)23-18(2,3)4/h7-8,10-13H,5H2,1-4H3,(H,19,21)/b12-7+ |
InChI Key: | ORSYUBVJKITXMK-KPKJPENVSA-N |
Solubility: | Dichloromethane, Ethyl Acetate |
Appearance: | Pale Yellow Solid |
Complexity: | 504 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 315.14705815 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 315.14705815 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 64.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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