Chemical ID: 5866711

CCOC(=O)C1CCCN1C(=O)c2ccc(c(c2)I)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue