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Chemical ID: 5777966
Chemical ID:
5777966
Name [?]:
1-(4-isobutoxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid
SMILES [?]:
CC(C)COc1ccc(cc1)N2CC(CC2=O)C(=O)O
InChi [?]:
InChI=1/C15H19NO4/c1-10(2)9-20-13-5-3-12(4-6-13)16-8-11(15(18)19)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,8,10,7,11,15,13,4,2,14,9,6,16,18,12,17,19,20,5/E:(1,2)(3,4)(5,6)(18,19)/rA:20cCCCCOCCCCCCNCCCCOCOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s12s15;d16;s14;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05188 |
Area: | 483.841 |
Solvation: | -4.04413 |
Coulombic: | -48.0956 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.44 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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