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Chemical ID: 4253641
Chemical ID:
4253641
Name [?]:
3-benzyl-1-tert-butoxycarbonyl-piperidine-3-carboxylic acid
SMILES [?]:
CC(C)(C)OC(=O)N1CCCC(C1)(Cc2ccccc2)C(=O)O
InChi [?]:
InChI=1/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,17,19,10,16,20,11,9,14,13,15,21,6,2,12,8,22,23,7,5/E:(1,2,3)(5,6)(8,9)(20,21)/rA:23cCCCCOCONCCCCCCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s8s12;s12;s14;s15;d16;s17;d18;d15s19;s12;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1703 |
Area: | 509.606 |
Solvation: | -2.56985 |
Coulombic: | -57.8655 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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