ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4915142

Chemical ID:

4915142

Name [?]:

tert-butyl (7-oxo-2-oxa-6-azabicyclo[4.2.0]oct-8-yl)aminoformate

SMILES [?]:

CC(C)(C)OC(=O)NC1C2N(C1=O)CCCO2

InChi [?]:

InChI=1/C11H18N2O4/c1-11(2,3)17-10(15)12-7-8(14)13-5-4-6-16-9(7)13/h7,9H,4-6H2,1-3H3,(H,12,15)

InChi Info:

AuxInfo=1/1/N:1,3,4,15,14,16,9,12,10,6,2,8,11,13,7,17,5/E:(1,2,3)/rA:17cCCCCOCONCCNCOCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s9s11;d12;s11;s14;s15;s10s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₈N₂O₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	7.00446
Area:	424.057
Solvation:	-3.59698
Coulombic:	-57.9343

Bond Count [?]

All:	18
Single:	16
Double:	2
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	242.272
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.95
LogP (Chemaxon):	-0.09

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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