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Chemical ID: 4587616
Chemical ID:
4587616
Name [?]:
ethyl 4-pyrrolidin-1-ylbenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N2CCCC2
InChi [?]:
InChI=1/C13H17NO2/c1-2-16-13(15)11-5-7-12(8-6-11)14-9-3-4-10-14/h5-8H,2-4,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,7,11,8,10,13,16,6,9,4,12,5,3/E:(3,4)(5,6)(7,8)(9,10)/rA:16nCCOCOCCCCCCNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.44877 |
Area: | 412.558 |
Solvation: | -1.86519 |
Coulombic: | -26.9628 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 219.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.1 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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