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Chemical ID: 7089242
Chemical ID:
7089242
Name [?]:
ethyl 4-benzyloxycarbonylamino-3-hydroxy-1-methyl-pyrrole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(cn1C)NC(=O)OCc2ccccc2)O
InChi [?]:
InChI=1/C16H18N2O5/c1-3-22-15(20)13-14(19)12(9-18(13)2)17-16(21)23-10-11-7-5-4-6-8-11/h4-9,19H,3,10H2,1-2H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,11,2,20,19,21,18,22,9,16,17,8,6,7,4,13,12,10,23,5,14,3,15/E:(5,6)(7,8)/rA:23nCCOCOCCCCNCNCOOCCCCCCCO/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s8;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O5 |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1604 |
Area: | 538.631 |
Solvation: | -3.30537 |
Coulombic: | -77.9059 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 318.325 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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