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Chemical ID: 4575801
Chemical ID:
4575801
Name [?]:
methyl 1-(4-isopentyloxybenzoyl)pyrrolidine-2-carboxylate
SMILES [?]:
CC(C)CCOc1ccc(cc1)C(=O)N2CCCC2C(=O)OC
InChi [?]:
InChI=1/C18H25NO4/c1-13(2)10-12-23-15-8-6-14(7-9-15)17(20)19-11-4-5-16(19)18(21)22-3/h6-9,13,16H,4-5,10-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,17,18,9,11,8,12,4,16,5,2,10,7,19,13,20,15,14,21,22,6/E:(1,2)(6,7)(8,9)/rA:23cCCCCCOCCCCCCCONCCCCCOOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s15s18;s19;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.40541 |
Area: | 544.832 |
Solvation: | -4.2154 |
Coulombic: | -44.623 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 319.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.65 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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