Chemical ID: 5165990

CCOC(=O)CCc1cc([nH]c1C(=O)OCC)C
Chemical ID:
5165990
Name [?]:
ethyl 3-(2-ethoxycarbonylethyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILES [?]:
CCOC(=O)CCc1cc([nH]c1C(=O)OCC)C
InChi [?]:
InChI=1/C13H19NO4/c1-4-17-11(15)7-6-10-8-9(3)14-12(10)13(16)18-5-2/h8,14H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,2,16,7,6,9,10,8,4,12,13,11,5,14,3,15/rA:18nCCOCOCCCCCNCCOOCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d8s11;s12;d13;s13;s15;s16;s10;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H19NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.24159
Area:477.828
Solvation:-2.7041
Coulombic:-49.0819
Bond Count [?]
All:18
Single:14
Double:4
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:253.294
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.69
LogP (Chemaxon):1.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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