Chemical ID: 7970946

Cc1ccc(c(c1)C(C)(C)C)OCC(=O)N2CCC(CC2)C(=O)O
Chemical ID:
7970946
Name [?]:
1-[2-(4-methyl-2-tert-butyl-phenoxy)acetyl]piperidine-4-carboxylic acid
SMILES [?]:
Cc1ccc(c(c1)C(C)(C)C)OCC(=O)N2CCC(CC2)C(=O)O
InChi [?]:
InChI=1/C19H27NO4/c1-13-5-6-16(15(11-13)19(2,3)4)24-12-17(21)20-9-7-14(8-10-20)18(22)23/h5-6,11,14H,7-10,12H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,9,10,11,3,4,18,20,17,21,7,13,2,19,6,5,14,22,8,16,15,23,24,12/E:(2,3,4)(7,8)(9,10)(22,23)/rA:24nCCCCCCCCCCCOCCONCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s8;s8;s5;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;d22;s22;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6877,-1.2;.024,-2.0688,-1.2103;.0391,-2.7702,-.0132;.0359,-2.0821,1.1912;.0229,-.7005,1.1961;.0523,-2.8407,2.4932;.0449,-1.8512,3.6601;-1.1848,-3.7371,2.5768;1.3134,-3.704,2.5646;.0567,-4.1291,-.0207;.0549,-4.5346,-1.3909;.074,-6.0394,-1.4694;.0877,-6.6996,-.4521;.0758,-6.6516,-2.6701;.0654,-5.8654,-3.9113;-1.1003,-6.3389,-4.7852;-.9909,-7.8502,-4.9995;-1.0774,-8.5661,-3.6496;.0942,-8.1178,-2.7628;-2.1171,-8.3143,-5.8869;-2.9241,-7.5182,-6.305;-2.2236,-9.612,-6.2129;

Chemical Details

Atom Count
Formula:C19H27NO4
All Atoms:51
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:8.98083
Area:546.044
Solvation:-4.67026
Coulombic:-50.3298
Bond Count [?]
All:52
Single:47
Double:5
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:333.422
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.21
LogP (Chemaxon):3.11

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Descriptor Annotations

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