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Chemical ID: 6681335
Chemical ID:
6681335
Name [?]:
4-benzyloxy-1-tert-butoxycarbonyl-pyrrolidine-2-carboxylic acid
SMILES [?]:
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OCc2ccccc2
InChi [?]:
InChI=1/C17H23NO5/c1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,21,20,22,19,23,11,9,17,18,10,12,13,6,2,8,14,15,7,16,5/E:(1,2,3)(5,6)(7,8)(19,20)/rA:23cCCCCOCONCCCCCOOOCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s12;d13;s13;s10;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23NO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.0751 |
Area: | 533.523 |
Solvation: | -4.26299 |
Coulombic: | -65.1614 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 321.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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