[(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate

C17H19F3O4 — CID 155882869

IUPAC[(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1COC(C)=O
InChIInChI=1S/C17H19F3O4/c1-10(21)23-8-13-7-15(16(13)9-24-11(2)22)12-3-5-14(6-4-12)17(18,19)20/h3-6,13,15-16H,7-9H2,1-2H3/t13-,15-,16+/m1/s1
InChIKeyGFEYOVJXRQAOTM-BMFZPTHFSA-N
MW344.33 g/mol
LogP3.55
Rot. Bonds5

About [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate

[(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate (PubChem CID 155882869) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate
PubChem CID155882869
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name[(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1COC(C)=O
InChIInChI=1S/C17H19F3O4/c1-10(21)23-8-13-7-15(16(13)9-24-11(2)22)12-3-5-14(6-4-12)17(18,19)20/h3-6,13,15-16H,7-9H2,1-2H3/t13-,15-,16+/m1/s1
InChIKeyGFEYOVJXRQAOTM-BMFZPTHFSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate?
The IUPAC name of [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate (CID 155882869) is [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate.
What is the SMILES notation for [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate?
The canonical SMILES for [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate is CC(=O)OC[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate?
The InChIKey is GFEYOVJXRQAOTM-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H19F3O4/c1-10(21)23-8-13-7-15(16(13)9-24-11(2)22)12-3-5-14(6-4-12)17(18,19)20/h3-6,13,15-16H,7-9H2,1-2H3/t13-,15-,16+/m1/s1.
What are the key properties of [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate?
[(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate has a molecular weight of 344.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-2-(acetyloxymethyl)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl acetate is sourced from PubChem (CID 155882869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).