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1289388-17-5 | 1-Piperidinecarboxylic acid, 3-[[(4-chlorophenyl)thio]methyl]-, 1,1-dimethylethyl ester
CAS No: 1289388-17-5 Catalog No: AG000YOC MDL No:MFCD18837561
Product Description
Catalog Number:
AG000YOC
Chemical Name:
1-Piperidinecarboxylic acid, 3-[[(4-chlorophenyl)thio]methyl]-, 1,1-dimethylethyl ester
CAS Number:
1289388-17-5
Molecular Formula:
C17H24ClNO2S
Molecular Weight:
341.8960
MDL Number:
MFCD18837561
IUPAC Name:
tert-butyl 3-[(4-chlorophenyl)sulfanylmethyl]piperidine-1-carboxylate
InChI:
InChI=1S/C17H24ClNO2S/c1-17(2,3)21-16(20)19-10-4-5-13(11-19)12-22-15-8-6-14(18)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3
InChI Key:
SIBAPGCHHOWVIR-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)SCC1CCCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.122g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
341.894g/mol
Monoisotopic Mass:
341.122g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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