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147969-86-6 | 1-Piperidinecarboxylic acid, 4-[(4-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester
CAS No: 147969-86-6 Catalog No: AG001FBX MDL No:MFCD02179175
Product Description
Catalog Number:
AG001FBX
Chemical Name:
1-Piperidinecarboxylic acid, 4-[(4-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester
CAS Number:
147969-86-6
Molecular Formula:
C18H25NO4
Molecular Weight:
319.3954
MDL Number:
MFCD02179175
IUPAC Name:
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid
InChI:
InChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-10-8-14(9-11-19)12-13-4-6-15(7-5-13)16(20)21/h4-7,14H,8-12H2,1-3H3,(H,20,21)
InChI Key:
WXZKWAQGBFLWDT-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(CC1)Cc1ccc(cc1)C(=O)O)OC(C)(C)C
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.178g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.401g/mol
Monoisotopic Mass:
319.178g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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