[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H29F6NO6 — CID 102304353

IUPAC[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@@H](C1)N2C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H29F6NO6/c1-35-19-14-20(40-23(36)25(38-2,27(29,30)31)17-10-6-4-7-11-17)16-21(35)22(15-19)41-24(37)26(39-3,28(32,33)34)18-12-8-5-9-13-18/h4-13,19-22H,14-16H2,1-3H3/t19-,20-,21+,22+,25-,26-/m0/s1
InChIKeyKEAHIORSRNFJNV-REQDVVOUSA-N
MW589.53 g/mol
LogP4.88
Rot. Bonds8

About [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102304353) has the molecular formula C28H29F6NO6 and a molecular weight of 589.53 g/mol. Its IUPAC name is [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID102304353
Molecular FormulaC28H29F6NO6
Molecular Weight589.53 g/mol
Exact Mass589.19
IUPAC Name[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@@H](C1)N2C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H29F6NO6/c1-35-19-14-20(40-23(36)25(38-2,27(29,30)31)17-10-6-4-7-11-17)16-21(35)22(15-19)41-24(37)26(39-3,28(32,33)34)18-12-8-5-9-13-18/h4-13,19-22H,14-16H2,1-3H3/t19-,20-,21+,22+,25-,26-/m0/s1
InChIKeyKEAHIORSRNFJNV-REQDVVOUSA-N
XLogP4.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102304353) is [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@@H](C1)N2C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is KEAHIORSRNFJNV-REQDVVOUSA-N. The full InChI is InChI=1S/C28H29F6NO6/c1-35-19-14-20(40-23(36)25(38-2,27(29,30)31)17-10-6-4-7-11-17)16-21(35)22(15-19)41-24(37)26(39-3,28(32,33)34)18-12-8-5-9-13-18/h4-13,19-22H,14-16H2,1-3H3/t19-,20-,21+,22+,25-,26-/m0/s1.
What are the key properties of [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 589.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102304353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).