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79778-45-3 | 1-Pyrrolidinecarboxylicacid, 2-[4,5-dihydro-5-oxo-4-(phenylmethylene)-2-oxazolyl]-, 1,1-dimethylethylester, [S-(Z)]- (9CI)
CAS No: 79778-45-3 Catalog No: AG00569V MDL No:
Product Description
Catalog Number:
AG00569V
Chemical Name:
1-Pyrrolidinecarboxylicacid, 2-[4,5-dihydro-5-oxo-4-(phenylmethylene)-2-oxazolyl]-, 1,1-dimethylethylester, [S-(Z)]- (9CI)
CAS Number:
79778-45-3
Molecular Formula:
C19H22N2O4
Molecular Weight:
342.3890
IUPAC Name:
tert-butyl 2-(4-benzylidene-5-oxo-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
InChI:
InChI=1S/C19H22N2O4/c1-19(2,3)25-18(23)21-11-7-10-15(21)16-20-14(17(22)24-16)12-13-8-5-4-6-9-13/h4-6,8-9,12,15H,7,10-11H2,1-3H3
InChI Key:
PSZAWGWLFFKZBT-UHFFFAOYSA-N
SMILES:
O=C(N1CCCC1C1=N/C(=C\c2ccccc2)/C(=O)O1)OC(C)(C)C
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.158g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.395g/mol
Monoisotopic Mass:
342.158g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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