tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C28H28F7NO4 — CID 87849648

IUPACtert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-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](OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C28H28F7NO4/c1-26(2,3)40-25(38)36-13-16-6-9-22(23(21(16)14-36)15-4-7-20(29)8-5-15)39-24(37)17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h4-5,7-8,10-12,16,21-23H,6,9,13-14H2,1-3H3/t16-,21+,22-,23-/m0/s1
InChIKeyIYRVIXQWRHKQPR-YYLLSARXSA-N
MW575.52 g/mol
LogP7.45
Rot. Bonds3

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

tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 87849648) has the molecular formula C28H28F7NO4 and a molecular weight of 575.52 g/mol. Its IUPAC name is tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID87849648
Molecular FormulaC28H28F7NO4
Molecular Weight575.52 g/mol
Exact Mass575.19
IUPAC Nametert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-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](OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C28H28F7NO4/c1-26(2,3)40-25(38)36-13-16-6-9-22(23(21(16)14-36)15-4-7-20(29)8-5-15)39-24(37)17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h4-5,7-8,10-12,16,21-23H,6,9,13-14H2,1-3H3/t16-,21+,22-,23-/m0/s1
InChIKeyIYRVIXQWRHKQPR-YYLLSARXSA-N
XLogP7.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-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,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 87849648) is tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-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,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-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](OC(=O)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,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is IYRVIXQWRHKQPR-YYLLSARXSA-N. The full InChI is InChI=1S/C28H28F7NO4/c1-26(2,3)40-25(38)36-13-16-6-9-22(23(21(16)14-36)15-4-7-20(29)8-5-15)39-24(37)17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h4-5,7-8,10-12,16,21-23H,6,9,13-14H2,1-3H3/t16-,21+,22-,23-/m0/s1.
What are the key properties of tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 575.52 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,5S,7aR)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 87849648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).