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Chemical ID: 5866711
Chemical ID:
5866711
Name [?]:
ethyl 1-(3-iodo-4-methyl-benzoyl)pyrrolidine-2-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN1C(=O)c2ccc(c(c2)I)C
InChi [?]:
InChI=1/C15H18INO3/c1-3-20-15(19)13-5-4-8-17(13)14(18)11-7-6-10(2)12(16)9-11/h6-7,9,13H,3-5,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,8,7,15,14,9,18,16,13,17,6,11,4,19,10,12,5,3/rA:20cCCOCOCCCCNCOCCCCCCIC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18INO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.58078 |
Area: | 496.318 |
Solvation: | -2.82717 |
Coulombic: | -37.0166 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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