[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate

C8H14F3NO4 — CID 71305087

IUPAC[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@@H]1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C6H13NO2.C2HF3O2/c7-5-1-4(3-8)6(9)2-5;3-2(4,5)1(6)7/h4-6,8-9H,1-3,7H2;(H,6,7)/t4-,5-,6+;/m1./s1
InChIKeyGQXICSZFUFHTGX-JMWSHJPJSA-N
MW245.20 g/mol
LogP-2.34
Rot. Bonds1

About [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate

[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate (PubChem CID 71305087) has the molecular formula C8H14F3NO4 and a molecular weight of 245.20 g/mol. Its IUPAC name is [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate
PubChem CID71305087
Molecular FormulaC8H14F3NO4
Molecular Weight245.20 g/mol
Exact Mass245.09
IUPAC Name[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@@H]1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C6H13NO2.C2HF3O2/c7-5-1-4(3-8)6(9)2-5;3-2(4,5)1(6)7/h4-6,8-9H,1-3,7H2;(H,6,7)/t4-,5-,6+;/m1./s1
InChIKeyGQXICSZFUFHTGX-JMWSHJPJSA-N
XLogP-2.34
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate (CID 71305087) is [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@@H]1C[C@H](CO)[C@@H](O)C1.
What is the InChIKey of [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is GQXICSZFUFHTGX-JMWSHJPJSA-N. The full InChI is InChI=1S/C6H13NO2.C2HF3O2/c7-5-1-4(3-8)6(9)2-5;3-2(4,5)1(6)7/h4-6,8-9H,1-3,7H2;(H,6,7)/t4-,5-,6+;/m1./s1.
What are the key properties of [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate?
[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 245.20 g/mol, XLogP of -2.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71305087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).