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Chemical ID: 5394709
Chemical ID:
5394709
Name [?]:
tert-butylcarbamoylmethyl 3-nitro-4-(1-piperidyl)benzoate
SMILES [?]:
CC(C)(C)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCCCC2
InChi [?]:
InChI=1/C18H25N3O5/c1-18(2,3)19-16(22)12-26-17(23)13-7-8-14(15(11-13)21(24)25)20-9-5-4-6-10-20/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,24,23,25,13,14,22,26,17,8,12,15,16,6,10,2,5,21,18,7,11,19,20,9/E:(1,2,3)(5,6)(9,10)(24,25)/CRV:21.5/rA:26nCCCCNCOCOCOCCCCCCN+OO-NCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25N3O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.70174 |
Area: | 584.079 |
Solvation: | -9.90024 |
Coulombic: | -56.4557 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 363.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.27 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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