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5-tert-butyl-3-(piperidin-1-ylmethyl)furan-2-carboxylic acid,hydrochl

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摘 要: 5-tert-butyl-3-(piperidin-1-ylmethyl)furan-2-carboxylic acid,hydrochloride,Canonical SMILES: CC(C)(C)C1=CC(=C(O1)C(=O)O)CN2CCCCC2.Cl,InChI: InChI=1/C15H23NO3.ClH/c1-15(2,,3)12-9-11(13(19-12)14(17)18)10-16-7-5-4-6-8-16;/h9H,4-8,10H2,1-3H3,(H,,17,18);
[Synonyms]

[Structure]
 5-tert-butyl-3-(piperidin-1-ylmethyl)furan-2-carboxylic acid,hydrochl

[ Properties Computed from Structure]
Molecular Weight301.80896 [g/mol]
Molecular FormulaC15H24ClNO3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass301.144471
MonoIsotopic Mass301.144471
Topological Polar Surface Area53.7
Heavy Atom Count20
Formal Charge0
Complexity318
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 5-tert-butyl-3-(piperidin-1-ylmethyl)furan-2-carboxylic acid
hydrochloride
Canonical SMILES: CC(C)(C)C1=CC(=C(O1)C(=O)O)CN2CCCCC2.Cl
InChI: InChI=1/C15H23NO3.ClH/c1-15(2,
3)12-9-11(13(19-12)14(17)18)10-16-7-5-4-6-8-16;/h9H,4-8,10H2,1-3H3,(H,
17,18);1H/f/h17H;

 
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