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

C29H32F7NO4 — CID 25029614

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@H](O[C@H](CO)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C29H32F7NO4/c1-27(2,3)41-26(39)37-13-17-6-9-23(25(22(17)14-37)16-4-7-21(30)8-5-16)40-24(15-38)18-10-19(28(31,32)33)12-20(11-18)29(34,35)36/h4-5,7-8,10-12,17,22-25,38H,6,9,13-15H2,1-3H3/t17-,22-,23+,24-,25+/m1/s1
InChIKeyFNVUTVHAJQCWBV-GBLYOKOSSA-N
MW591.56 g/mol
LogP7.34
Rot. Bonds5

About 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

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 (PubChem CID 25029614) has the molecular formula C29H32F7NO4 and a molecular weight of 591.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID25029614
Molecular FormulaC29H32F7NO4
Molecular Weight591.56 g/mol
Exact Mass591.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@H](O[C@H](CO)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C29H32F7NO4/c1-27(2,3)41-26(39)37-13-17-6-9-23(25(22(17)14-37)16-4-7-21(30)8-5-16)40-24(15-38)18-10-19(28(31,32)33)12-20(11-18)29(34,35)36/h4-5,7-8,10-12,17,22-25,38H,6,9,13-15H2,1-3H3/t17-,22-,23+,24-,25+/m1/s1
InChIKeyFNVUTVHAJQCWBV-GBLYOKOSSA-N
XLogP7.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](O[C@H](CO)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is FNVUTVHAJQCWBV-GBLYOKOSSA-N. The full InChI is InChI=1S/C29H32F7NO4/c1-27(2,3)41-26(39)37-13-17-6-9-23(25(22(17)14-37)16-4-7-21(30)8-5-16)40-24(15-38)18-10-19(28(31,32)33)12-20(11-18)29(34,35)36/h4-5,7-8,10-12,17,22-25,38H,6,9,13-15H2,1-3H3/t17-,22-,23+,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.56 g/mol, XLogP of 7.34, 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,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 is sourced from PubChem (CID 25029614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).