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Chemical ID: 5392104

CC(C)(C)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCOCC2

Chemical ID:

5392104

Name [?]:

tert-butylcarbamoylmethyl 4-morpholino-3-nitro-benzoate

SMILES [?]:

CC(C)(C)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCOCC2

InChi [?]:

InChI=1/C17H23N3O6/c1-17(2,3)18-15(21)11-26-16(22)12-4-5-13(14(10-12)20(23)24)19-6-8-25-9-7-19/h4-5,10H,6-9,11H2,1-3H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,3,4,13,14,22,26,23,25,17,8,12,15,16,6,10,2,5,21,18,7,11,19,20,24,9/E:(1,2,3)(6,7)(8,9)(23,24)/CRV:20.5/rA:26nCCCCNCOCOCOCCCCCCN+OO-NCCOCC/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:	C₁₇H₂₃N₃O₆
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	3.70935
Area:	580.4
Solvation:	-10.8007
Coulombic:	-64.5493

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	365.381
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.01
LogP (Chemaxon):	1.23

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