benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate

C15H20F3NO5 — CID 10545860

IUPACbenzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate
SMILESC[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]1[NH2+]Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H19NO3.C2HF3O2/c1-8-10(12(16)13(17)11(8)15)14-7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,8,10-17H,7H2,1H3;(H,6,7)/t8-,10+,11-,12-,13-;/m1./s1
InChIKeyYKECYXPKTNEXRZ-HHOBECGFSA-N
MW351.32 g/mol
LogP-1.85
Rot. Bonds3

About benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate

benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate (PubChem CID 10545860) has the molecular formula C15H20F3NO5 and a molecular weight of 351.32 g/mol. Its IUPAC name is benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebenzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate
PubChem CID10545860
Molecular FormulaC15H20F3NO5
Molecular Weight351.32 g/mol
Exact Mass351.13
IUPAC Namebenzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate
SMILESC[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]1[NH2+]Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H19NO3.C2HF3O2/c1-8-10(12(16)13(17)11(8)15)14-7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,8,10-17H,7H2,1H3;(H,6,7)/t8-,10+,11-,12-,13-;/m1./s1
InChIKeyYKECYXPKTNEXRZ-HHOBECGFSA-N
XLogP-1.85
TPSA117.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate (CID 10545860) is benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate is C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]1[NH2+]Cc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is YKECYXPKTNEXRZ-HHOBECGFSA-N. The full InChI is InChI=1S/C13H19NO3.C2HF3O2/c1-8-10(12(16)13(17)11(8)15)14-7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,8,10-17H,7H2,1H3;(H,6,7)/t8-,10+,11-,12-,13-;/m1./s1.
What are the key properties of benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate?
benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 351.32 g/mol, XLogP of -1.85, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclopentyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10545860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).