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Chemical ID: 4119266
Chemical ID:
4119266
Name [?]:
1-(4-isopropoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)N2CCCC2C(=O)O
InChi [?]:
InChI=1/C15H19NO4/c1-10(2)20-12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,10,13H,3-4,9H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,7,9,6,10,14,2,8,5,17,11,18,13,12,19,20,4/E:(1,2)(5,6)(7,8)(18,19)/rA:20cCCCOCCCCCCCONCCCCCOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.53358 |
Area: | 467.413 |
Solvation: | -4.15176 |
Coulombic: | -51.5913 |
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: | 2.36 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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