XA1

{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)

Created: 2013-02-12
Last modified:  2013-12-11

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Chemical Details

Formal Charge-1
Atom Count56
Chiral Atom Count1
Bond Count57
Aromatic Bond Count6
2D diagram of XA1
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Chemical Component Summary

Name{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
Systematic Name (OpenEye OEToolkits)[(5R)-5-azanyl-5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide
FormulaC18 H29 B Cl N2 O5
Molecular Weight399.697
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(N)(C2CCN(Cc1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O
SMILESCACTVS3.370N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
SMILESOpenEye OEToolkits1.7.6[B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O
Canonical SMILESCACTVS3.370 N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 [B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O
InChIInChI1.03 InChI=1S/C18H29BClN2O5/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25,26)27/h3-6,15,25-27H,1-2,7-13,21H2,(H,23,24)/q-1/t18-/m1/s1
InChIKeyInChI1.03 ZRLSZURFUKVIRB-GOSISDBHSA-N

Related Resource References

Resource NameReference
PubChem 72193910