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

C37H42F3NO5 — CID 160599799

IUPACtert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1cc([C@@H](COC(=O)c2ccccc2)O[C@H]2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C37H42F3NO5/c1-23-17-27(19-28(18-23)37(38,39)40)32(22-44-34(42)25-12-7-6-8-13-25)45-31-16-15-26-20-41(35(43)46-36(3,4)5)21-30(26)33(31)29-14-10-9-11-24(29)2/h6-14,17-19,26,30-33H,15-16,20-22H2,1-5H3/t26-,30-,31+,32-,33+/m1/s1
InChIKeyLKNHPNHVCLZCAA-UKLTUOPVSA-N
MW637.74 g/mol
LogP8.67
Rot. Bonds7

About tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 160599799) has the molecular formula C37H42F3NO5 and a molecular weight of 637.74 g/mol. Its IUPAC name is tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID160599799
Molecular FormulaC37H42F3NO5
Molecular Weight637.74 g/mol
Exact Mass637.30
IUPAC Nametert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1cc([C@@H](COC(=O)c2ccccc2)O[C@H]2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C37H42F3NO5/c1-23-17-27(19-28(18-23)37(38,39)40)32(22-44-34(42)25-12-7-6-8-13-25)45-31-16-15-26-20-41(35(43)46-36(3,4)5)21-30(26)33(31)29-14-10-9-11-24(29)2/h6-14,17-19,26,30-33H,15-16,20-22H2,1-5H3/t26-,30-,31+,32-,33+/m1/s1
InChIKeyLKNHPNHVCLZCAA-UKLTUOPVSA-N
XLogP8.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 160599799) is tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is Cc1cc([C@@H](COC(=O)c2ccccc2)O[C@H]2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is LKNHPNHVCLZCAA-UKLTUOPVSA-N. The full InChI is InChI=1S/C37H42F3NO5/c1-23-17-27(19-28(18-23)37(38,39)40)32(22-44-34(42)25-12-7-6-8-13-25)45-31-16-15-26-20-41(35(43)46-36(3,4)5)21-30(26)33(31)29-14-10-9-11-24(29)2/h6-14,17-19,26,30-33H,15-16,20-22H2,1-5H3/t26-,30-,31+,32-,33+/m1/s1.
What are the key properties of tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 637.74 g/mol, XLogP of 8.67, 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-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 160599799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).