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Chemical ID: 5394709

CC(C)(C)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCCCC2

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value