Chemical ID: 6549389

CCOC(=O)c1cc(c(o1)N)C(C(=O)OC)(C(F)(F)F)O
Chemical ID:
6549389
Name [?]:
ethyl 5-amino-4-(2,2,2-trifluoro-1-hydroxy-1-methoxycarbonyl-ethyl)-furan-2-carboxylate
SMILES [?]:
CCOC(=O)c1cc(c(o1)N)C(C(=O)OC)(C(F)(F)F)O
InChi [?]:
InChI=1/C11H12F3NO6/c1-3-20-8(16)6-4-5(7(15)21-6)10(18,9(17)19-2)11(12,13)14/h4,18H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,7,8,6,9,4,13,12,17,18,19,20,11,5,14,21,15,3,10/E:(12,13,14)/rA:21cCCOCOCCCCONCCOOCCFFFO/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;s12;d13;s13;s15;s12;s17;s17;s17;s12;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12F3NO6
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:7.17443
Area:456.714
Solvation:-4.24342
Coulombic:-98.3338
Bond Count [?]
All:21
Single:17
Double:4
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:311.211
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:1.38
LogP (Chemaxon):0.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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