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Chemical ID: 7432746
Chemical ID:
7432746
Name [?]:
tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILES [?]:
CC(C)(C)OC(=O)C1CC2C=CC(=O)C1N2Cc3cccc(c3)OC
InChi [?]:
InChI=1/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,25,20,19,21,11,12,23,9,17,18,10,22,8,13,15,6,2,16,14,7,24,5/E:(1,2,3)/rA:25cCCCCOCOCCCCCCOCNCCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;s8s13;s10s15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25NO4 |
All Atoms: | 50 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.6495 |
Area: | 531.863 |
Solvation: | -4.64708 |
Coulombic: | -39.2906 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 343.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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