[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate

C8H12F3NO3 — CID 175375522

IUPAC[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESN[C@@H]1CC[C@@H](COC(=O)C(F)(F)F)OC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)7(13)15-4-6-2-1-5(12)3-14-6/h5-6H,1-4,12H2/t5-,6+/m1/s1
InChIKeyABWFGRBWYZZZTP-RITPCOANSA-N
MW227.18 g/mol
LogP0.60
Rot. Bonds2

About [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 175375522) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID175375522
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESN[C@@H]1CC[C@@H](COC(=O)C(F)(F)F)OC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)7(13)15-4-6-2-1-5(12)3-14-6/h5-6H,1-4,12H2/t5-,6+/m1/s1
InChIKeyABWFGRBWYZZZTP-RITPCOANSA-N
XLogP0.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 175375522) is [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate is N[C@@H]1CC[C@@H](COC(=O)C(F)(F)F)OC1.
What is the InChIKey of [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is ABWFGRBWYZZZTP-RITPCOANSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)7(13)15-4-6-2-1-5(12)3-14-6/h5-6H,1-4,12H2/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 227.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175375522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).