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886363-60-6 | 1-Piperidineaceticacid, 3-(ethoxycarbonyl)-a-[4-(methylthio)phenyl]-
CAS No: 886363-60-6 Catalog No: AG0049M2 MDL No:
Product Description
Catalog Number:
AG0049M2
Chemical Name:
1-Piperidineaceticacid, 3-(ethoxycarbonyl)-a-[4-(methylthio)phenyl]-
CAS Number:
886363-60-6
Molecular Formula:
C17H23NO4S
Molecular Weight:
337.4338
IUPAC Name:
2-(3-ethoxycarbonylpiperidin-1-yl)-2-(4-methylsulfanylphenyl)acetic acid
InChI:
InChI=1S/C17H23NO4S/c1-3-22-17(21)13-5-4-10-18(11-13)15(16(19)20)12-6-8-14(23-2)9-7-12/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,19,20)
InChI Key:
NWIRMAUXRXJNSL-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1CCCN(C1)C(c1ccc(cc1)SC)C(=O)O
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.135g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
337.434g/mol
Monoisotopic Mass:
337.135g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
92.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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