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

C29H30F7NO3 — CID 87848808

About 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

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 (PubChem CID 87848808) has the molecular formula C29H30F7NO3 and a molecular weight of 573.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87848808
• Molecular Formula: C29H30F7NO3
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.21
• IUPAC Name: 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
• SMILES: C=C(OC1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F7NO3/c1-16(19-11-20(28(31,32)33)13-21(12-19)29(34,35)36)39-24-10-7-18-14-37(26(38)40-27(2,3)4)15-23(18)25(24)17-5-8-22(30)9-6-17/h5-6,8-9,11-13,18,23-25H,1,7,10,14-15H2,2-4H3/t18-,23+,24?,25-/m1/s1
• InChIKey: NHQYLXAPWVTGHB-YBIROZEBSA-N
• XLogP: 8.28
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(OC1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is NHQYLXAPWVTGHB-YBIROZEBSA-N. The full InChI is InChI=1S/C29H30F7NO3/c1-16(19-11-20(28(31,32)33)13-21(12-19)29(34,35)36)39-24-10-7-18-14-37(26(38)40-27(2,3)4)15-23(18)25(24)17-5-8-22(30)9-6-17/h5-6,8-9,11-13,18,23-25H,1,7,10,14-15H2,2-4H3/t18-,23+,24?,25-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 573.55 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87848808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).