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

C30H35F6NO4 — CID 163903753

IUPACtert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1ccccc1[C@@H]1[C@@H](O[C@H](CO)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C30H35F6NO4/c1-17-7-5-6-8-22(17)26-23-15-37(27(39)41-28(2,3)4)14-18(23)9-10-24(26)40-25(16-38)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-13,18,23-26,38H,9-10,14-16H2,1-4H3/t18?,23-,24+,25-,26+/m1/s1
InChIKeyQMCMSQSLQJVPQZ-GEOBFDFRSA-N
MW587.60 g/mol
LogP7.51
Rot. Bonds5

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

tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 163903753) has the molecular formula C30H35F6NO4 and a molecular weight of 587.60 g/mol. Its IUPAC name is tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID163903753
Molecular FormulaC30H35F6NO4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Nametert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1ccccc1[C@@H]1[C@@H](O[C@H](CO)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C30H35F6NO4/c1-17-7-5-6-8-22(17)26-23-15-37(27(39)41-28(2,3)4)14-18(23)9-10-24(26)40-25(16-38)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-13,18,23-26,38H,9-10,14-16H2,1-4H3/t18?,23-,24+,25-,26+/m1/s1
InChIKeyQMCMSQSLQJVPQZ-GEOBFDFRSA-N
XLogP7.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3aS,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-one
CID 87145174
tert-butyl (3aR,4R,5S,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]-2-ethoxy-2-oxoethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 71763879
tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 25029614
(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 87144184
2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
CID 25028925
tert-butyl (3aS,4S,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 87848808
tert-butyl (3aR,4R,5S,7aR)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 87849764
tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 149000608
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
(3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 87488858
2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol
CID 11713337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 163903753) is tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is Cc1ccccc1[C@@H]1[C@@H](O[C@H](CO)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2CN(C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is QMCMSQSLQJVPQZ-GEOBFDFRSA-N. The full InChI is InChI=1S/C30H35F6NO4/c1-17-7-5-6-8-22(17)26-23-15-37(27(39)41-28(2,3)4)14-18(23)9-10-24(26)40-25(16-38)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-13,18,23-26,38H,9-10,14-16H2,1-4H3/t18?,23-,24+,25-,26+/m1/s1.
What are the key properties of tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,5S)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 163903753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).