benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate

C23H22F3NO4 — CID 166446750

IUPACbenzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate
SMILESO=C(CC12CCC[C@](Cc3ccc(C(F)(F)F)nc3)(C1)C(=O)O2)OCc1ccccc1
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)18-8-7-17(13-27-18)11-21-9-4-10-22(15-21,31-20(21)29)12-19(28)30-14-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2/t21-,22?/m0/s1
InChIKeyALHWGNXBOOZBPX-HMTLIYDFSA-N
MW433.43 g/mol
LogP4.63
Rot. Bonds6

About benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate

benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate (PubChem CID 166446750) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate
PubChem CID166446750
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Namebenzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate
SMILESO=C(CC12CCC[C@](Cc3ccc(C(F)(F)F)nc3)(C1)C(=O)O2)OCc1ccccc1
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)18-8-7-17(13-27-18)11-21-9-4-10-22(15-21,31-20(21)29)12-19(28)30-14-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2/t21-,22?/m0/s1
InChIKeyALHWGNXBOOZBPX-HMTLIYDFSA-N
XLogP4.63
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate?
The IUPAC name of benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate (CID 166446750) is benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate.
What is the SMILES notation for benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate?
The canonical SMILES for benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate is O=C(CC12CCC[C@](Cc3ccc(C(F)(F)F)nc3)(C1)C(=O)O2)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate?
The InChIKey is ALHWGNXBOOZBPX-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H22F3NO4/c24-23(25,26)18-8-7-17(13-27-18)11-21-9-4-10-22(15-21,31-20(21)29)12-19(28)30-14-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2/t21-,22?/m0/s1.
What are the key properties of benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate?
benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate has a molecular weight of 433.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S)-7-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxabicyclo[3.2.1]octan-5-yl]acetate is sourced from PubChem (CID 166446750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).