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Chemical ID: 5258621

Chemical ID:

5258621

Name [?]:

ethyl 3-(4-benzyl-3,6-dioxo-piperazin-2-yl)propanoate

SMILES [?]:

CCOC(=O)CCC1C(=O)N(CC(=O)N1)Cc2ccccc2

InChi [?]:

InChI=1/C16H20N2O4/c1-2-22-15(20)9-8-13-16(21)18(11-14(19)17-13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,2,20,19,21,18,22,7,6,16,12,17,8,13,4,9,15,11,14,5,10,3/E:(4,5)(6,7)/rA:22cCCOCOCCCCONCCONCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s11;s12;d13;s8s13;s11;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₂O₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.93579
Area:	521.337
Solvation:	-4.09763
Coulombic:	-56.044

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	304.341
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.94
LogP (Chemaxon):	0.41

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