ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4956215

Chemical ID:

4956215

Name [?]:

ethyl 1-(2-ethoxycarbonylethyl)-5-oxo-pyrrolidine-2-carboxylate

SMILES [?]:

CCOC(=O)CCN1C(CCC1=O)C(=O)OCC

InChi [?]:

InChI=1/C12H19NO5/c1-3-17-11(15)7-8-13-9(5-6-10(13)14)12(16)18-4-2/h9H,3-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,17,10,11,6,7,9,12,4,14,8,13,5,15,3,16/rA:18cCCOCOCCNCCCCOCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s8s11;d12;s9;d14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₉NO₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.7535
Area:	474.599
Solvation:	-4.11148
Coulombic:	-51.2481

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	257.283
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	0.34
LogP (Chemaxon):	-0.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value