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Chemical ID: 4559268
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
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Experimental Annotations
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Descriptor Annotations
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