Chemical ID: 3980297

CC(C1(C2C(C(N1)c3ccc(cc3)C(=O)OC)C(=O)N(C2=O)C(C)(C)C)C(=O)O)O
Chemical ID:
3980297
Name [?]:
8-(1-hydroxyethyl)-6-(4-methoxycarbonylphenyl)-2,4-dioxo-3-tert-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C1(C2C(C(N1)c3ccc(cc3)C(=O)OC)C(=O)N(C2=O)C(C)(C)C)C(=O)O)O
InChi [?]:
InChI=1/C21H26N2O7/c1-10(24)21(19(28)29)14-13(16(25)23(17(14)26)20(2,3)4)15(22-21)11-6-8-12(9-7-11)18(27)30-5/h6-10,13-15,22,24H,1-5H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,17,9,13,10,12,2,8,11,5,4,6,18,21,14,27,23,3,7,20,30,19,22,15,28,29,16/E:(2,3,4)(6,7)(8,9)(28,29)/rA:30cCCCCCCNCCCCCCCOOCCONCOCCCCCOOO/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s5;d18;s18;s4s20;d21;s20;s23;s23;s23;s3;d27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O7
All Atoms:30
Heavy Atoms:30
Chiral Atoms:5
ZAP Information [?]
Total:6.68294
Area:550.612
Solvation:-7.08236
Coulombic:-93.7426
Bond Count [?]
All:32
Single:25
Double:7
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:418.44
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:0.29
LogP (Chemaxon):-2.04

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