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Chemical ID: 7976227
Chemical ID:
7976227
Name [?]:
5-oxo-1-[(4-phenethyloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)CCOc2ccc(cc2)CN3C[C@H](CC3=O)C(=O)O
InChi [?]:
InChI=1/C20H21NO4/c22-19-12-17(20(23)24)14-21(19)13-16-6-8-18(9-7-16)25-11-10-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,23,24)/t17-/m0/s1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,14,11,15,7,8,20,16,18,4,13,19,10,21,23,17,22,24,25,9/E:(2,3)(4,5)(6,7)(8,9)(23,24)/it:im/rA:25cCCCCCCCCOCCCCCCCNCCCCOCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;s19;s17s20;d21;s19;d23;s23;/rC:-.0167,1.3781,.0096;1.1709,2.0855,.0021;2.3773,1.4107,-.013;2.396,.0285,-.0201;1.2084,-.6789,-.0117;.0021,-.0041,.002;3.7112,-.7071,-.0376;4.1714,-.9633,1.3989;5.4184,-1.6609,1.3824;5.7748,-1.8591,2.6787;4.9547,-1.4061,3.7019;5.319,-1.6093,5.0188;6.5001,-2.2631,5.3177;7.3195,-2.7151,4.2998;6.9566,-2.5199,2.9812;6.8953,-2.4829,6.7552;6.3547,-3.7627,7.22;5.0352,-3.9276,7.8412;5.0793,-5.3028,8.5436;6.155,-6.0447,7.7169;7.001,-4.9377,7.1272;8.1047,-5.0874,6.6474;3.7475,-6.0011,8.446;2.8271,-5.4693,7.8715;3.5836,-7.2139,8.9975;
Chemical Details
Atom Count
Formula: | C20H21NO4 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74042 |
Area: | 573.185 |
Solvation: | -4.58922 |
Coulombic: | -50.27 |
Bond Count [?]
All: | 48 |
Single: | 40 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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