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1166394-99-5 | 4H-1,4-Oxazine-4-carboxylic acid, 2,3-dihydro-3-[4-(phenylmethoxy)butyl]-5-(3,4,5-trifluorophenyl)-, 1,1-dimethylethyl ester, (3S)-
CAS No: 1166394-99-5 Catalog No: AG000CWO MDL No:MFCD18206980
Product Description
Catalog Number:
AG000CWO
Chemical Name:
4H-1,4-Oxazine-4-carboxylic acid, 2,3-dihydro-3-[4-(phenylmethoxy)butyl]-5-(3,4,5-trifluorophenyl)-, 1,1-dimethylethyl ester, (3S)-
CAS Number:
1166394-99-5
Molecular Formula:
C26H30F3NO4
Molecular Weight:
477.5159
MDL Number:
MFCD18206980
IUPAC Name:
tert-butyl 3-(4-phenylmethoxybutyl)-5-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
InChI:
InChI=1S/C26H30F3NO4/c1-26(2,3)34-25(31)30-20(11-7-8-12-32-15-18-9-5-4-6-10-18)16-33-17-23(30)19-13-21(27)24(29)22(28)14-19/h4-6,9-10,13-14,17,20H,7-8,11-12,15-16H2,1-3H3
InChI Key:
CKPSMPHQSAHNFV-UHFFFAOYSA-N
SMILES:
O=C(N1[C@@H](CCCCOCc2ccccc2)COC=C1c1cc(F)c(c(c1)F)F)OC(C)(C)C
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
477.213g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
477.524g/mol
Monoisotopic Mass:
477.213g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
48A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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