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1464137-29-8 | 1-Pyrrolidinecarboxylic acid, 2-[[[4-chloro-2-fluoro-5-[(3-phenyl-2-propyn-1-yl)oxy]phenyl]amino]carbonyl]-, 1,1-dimethylethyl ester, (2S)-
CAS No: 1464137-29-8 Catalog No: AG001DZZ MDL No:
Product Description
Catalog Number:
AG001DZZ
Chemical Name:
1-Pyrrolidinecarboxylic acid, 2-[[[4-chloro-2-fluoro-5-[(3-phenyl-2-propyn-1-yl)oxy]phenyl]amino]carbonyl]-, 1,1-dimethylethyl ester, (2S)-
CAS Number:
1464137-29-8
Molecular Formula:
C25H26ClFN2O4
Molecular Weight:
472.9363
IUPAC Name:
tert-butyl (2S)-2-[[4-chloro-2-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
InChI:
InChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(31)29-13-7-12-21(29)23(30)28-20-16-22(18(26)15-19(20)27)32-14-8-11-17-9-5-4-6-10-17/h4-6,9-10,15-16,21H,7,12-14H2,1-3H3,(H,28,30)/t21-/m0/s1
InChI Key:
DPPIIBMNKVCJTQ-NRFANRHFSA-N
SMILES:
O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1cc(OCC#Cc2ccccc2)c(cc1F)Cl
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
472.157g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
472.941g/mol
Monoisotopic Mass:
472.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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