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Chemical ID: 5454574
Chemical ID:
5454574
Name [?]:
tert-butylcarbamoylmethyl 2,3-dimethylbenzoate
SMILES [?]:
Cc1cccc(c1C)C(=O)OCC(=O)NC(C)(C)C
InChi [?]:
InChI=1/C15H21NO3/c1-10-7-6-8-12(11(10)2)14(18)19-9-13(17)16-15(3,4)5/h6-8H,9H2,1-5H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,8,17,18,19,4,3,5,12,2,7,6,13,9,16,15,14,10,11/E:(3,4,5)/rA:19nCCCCCCCCCOOCCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s9;s11;s12;d13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.21514 |
Area: | 471.11 |
Solvation: | -2.56262 |
Coulombic: | -41.912 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 263.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.3 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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