ChemDB: Chemical Search
Download
Chemical ID: 3966397
Chemical ID:
3966397
Name [?]:
[2-(2,2-dimethylpropanoyloxy)-4-(1-hydroxy-2-methylamino-ethyl)-phenyl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc(cc1OC(=O)C(C)(C)C)C(CNC)O
InChi [?]:
InChI=1/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,4,18,19,20,24,10,9,12,22,11,21,8,13,5,15,2,17,23,25,6,16,7,14/E:(1,2,3)(4,5,6)/rA:25cCCCCCOOCCCCCCOCOCCCCCCNCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;s17;s17;s11;s21;s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H29NO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1928 |
Area: | 592.217 |
Solvation: | -3.61262 |
Coulombic: | -64.6639 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 351.437 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.72 |
LogP (Chemaxon): | 3.91 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|