Chemical ID: 6041832

CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCCC3
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

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