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Chemical ID: 6041832
Chemical ID:
6041832
Name [?]:
5-(pyrrolidin-1-ylcarbonylmethyl)-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCCC3
InChi [?]:
InChI=1/C18H24N2O3/c1-18(2,3)13-6-7-15-14(10-13)20(17(22)12-23-15)11-16(21)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,22,6,7,20,23,10,16,14,5,9,8,17,12,2,19,11,18,13,15/E:(1,2,3)(4,5)(8,9)/rA:23nCCCCCCCCCCNCOCOCCONCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;d17;s17;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.60996 |
Area: | 513.549 |
Solvation: | -4.22876 |
Coulombic: | -40.892 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.43 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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