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887590-03-6 | 1-Piperidinecarboxylicacid, 3-[(2-cyanophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS No: 887590-03-6 Catalog No: AG004DEM MDL No:
Product Description
Catalog Number:
AG004DEM
Chemical Name:
1-Piperidinecarboxylicacid, 3-[(2-cyanophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS Number:
887590-03-6
Molecular Formula:
C17H22N2O4S
Molecular Weight:
350.4326
IUPAC Name:
tert-butyl 3-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
InChI:
InChI=1S/C17H22N2O4S/c1-17(2,3)23-16(20)19-10-6-8-14(12-19)24(21,22)15-9-5-4-7-13(15)11-18/h4-5,7,9,14H,6,8,10,12H2,1-3H3
InChI Key:
XAAPNAMVRJYHQW-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1S(=O)(=O)C1CCCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
609
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.13g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.433g/mol
Monoisotopic Mass:
350.13g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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