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87698-83-7 | 2-Butenedioic acid, 2-[2-(1-piperidinyl)phenyl]-, dimethyl ester, (Z)-
CAS No: 87698-83-7 Catalog No: AG004JNE MDL No:
Product Description
Catalog Number:
AG004JNE
Chemical Name:
2-Butenedioic acid, 2-[2-(1-piperidinyl)phenyl]-, dimethyl ester, (Z)-
CAS Number:
87698-83-7
Molecular Formula:
C17H21NO4
Molecular Weight:
303.3529
IUPAC Name:
dimethyl 2-(2-piperidin-1-ylphenyl)but-2-enedioate
InChI:
InChI=1S/C17H21NO4/c1-21-16(19)12-14(17(20)22-2)13-8-4-5-9-15(13)18-10-6-3-7-11-18/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChI Key:
JVDOJESBPYXIIQ-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C\C(=O)OC)/c1ccccc1N1CCCCC1
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.147g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.358g/mol
Monoisotopic Mass:
303.147g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
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