Chemical ID: 4559268

COC(=O)CC1(C(=C(C(=O)N1)N)C(=O)OC)C(=O)OC
Chemical ID:
4559268
Name [?]:
dimethyl 4-amino-2-(methoxycarbonylmethyl)-5-oxo-1H-pyrrole-2,3-dicarboxylate
SMILES [?]:
COC(=O)CC1(C(=C(C(=O)N1)N)C(=O)OC)C(=O)OC
InChi [?]:
InChI=1/C11H14N2O7/c1-18-5(14)4-11(10(17)20-3)6(9(16)19-2)7(12)8(15)13-11/h4,12H2,1-3H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,16,20,5,3,7,8,9,13,17,6,12,11,4,10,14,18,2,15,19/rA:20cCOCOCCCCCONNCOOCCOOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s6s9;s8;s7;d13;s13;s15;s6;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H14N2O7
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:6.4851
Area:448.223
Solvation:-4.72049
Coulombic:-90.8432
Bond Count [?]
All:20
Single:15
Double:5
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:286.238
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:-1.03
LogP (Chemaxon):-2.66

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