tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C37H39F6NO5 — CID 71763880

IUPACtert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F6NO5/c1-22-10-8-9-13-28(22)32-29-20-44(34(46)49-35(2,3)4)19-24(29)14-15-30(32)48-31(21-47-33(45)23-11-6-5-7-12-23)25-16-26(36(38,39)40)18-27(17-25)37(41,42)43/h5-13,16-18,24,29-32H,14-15,19-21H2,1-4H3/t24-,29-,30+,31-,32+/m1/s1
InChIKeyMCLQAWXTPHHBDV-CFIMQTFUSA-N
MW691.71 g/mol
LogP9.38
Rot. Bonds7

About tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 71763880) has the molecular formula C37H39F6NO5 and a molecular weight of 691.71 g/mol. Its IUPAC name is tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID71763880
Molecular FormulaC37H39F6NO5
Molecular Weight691.71 g/mol
Exact Mass691.27
IUPAC Nametert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F6NO5/c1-22-10-8-9-13-28(22)32-29-20-44(34(46)49-35(2,3)4)19-24(29)14-15-30(32)48-31(21-47-33(45)23-11-6-5-7-12-23)25-16-26(36(38,39)40)18-27(17-25)37(41,42)43/h5-13,16-18,24,29-32H,14-15,19-21H2,1-4H3/t24-,29-,30+,31-,32+/m1/s1
InChIKeyMCLQAWXTPHHBDV-CFIMQTFUSA-N
XLogP9.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.71
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 71763880) is tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is MCLQAWXTPHHBDV-CFIMQTFUSA-N. The full InChI is InChI=1S/C37H39F6NO5/c1-22-10-8-9-13-28(22)32-29-20-44(34(46)49-35(2,3)4)19-24(29)14-15-30(32)48-31(21-47-33(45)23-11-6-5-7-12-23)25-16-26(36(38,39)40)18-27(17-25)37(41,42)43/h5-13,16-18,24,29-32H,14-15,19-21H2,1-4H3/t24-,29-,30+,31-,32+/m1/s1.
What are the key properties of tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 691.71 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 71763880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).