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

C32H37F6NO5 — CID 71763879

IUPACtert-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
SMILESCCOC(=O)C(O[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2[C@@H]1c1ccccc1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37F6NO5/c1-6-42-28(40)27(20-13-21(31(33,34)35)15-22(14-20)32(36,37)38)43-25-12-11-19-16-39(29(41)44-30(3,4)5)17-24(19)26(25)23-10-8-7-9-18(23)2/h7-10,13-15,19,24-27H,6,11-12,16-17H2,1-5H3/t19-,24-,25+,26+,27?/m1/s1
InChIKeyJCYGHNVXENNDLU-WKFVTGRVSA-N
MW629.64 g/mol
LogP8.08
Rot. Bonds6

About 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

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 (PubChem CID 71763879) has the molecular formula C32H37F6NO5 and a molecular weight of 629.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71763879
Molecular FormulaC32H37F6NO5
Molecular Weight629.64 g/mol
Exact Mass629.26
IUPAC Nametert-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
SMILESCCOC(=O)C(O[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2[C@@H]1c1ccccc1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37F6NO5/c1-6-42-28(40)27(20-13-21(31(33,34)35)15-22(14-20)32(36,37)38)43-25-12-11-19-16-39(29(41)44-30(3,4)5)17-24(19)26(25)23-10-8-7-9-18(23)2/h7-10,13-15,19,24-27H,6,11-12,16-17H2,1-5H3/t19-,24-,25+,26+,27?/m1/s1
InChIKeyJCYGHNVXENNDLU-WKFVTGRVSA-N
XLogP8.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(O[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2[C@@H]1c1ccccc1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is JCYGHNVXENNDLU-WKFVTGRVSA-N. The full InChI is InChI=1S/C32H37F6NO5/c1-6-42-28(40)27(20-13-21(31(33,34)35)15-22(14-20)32(36,37)38)43-25-12-11-19-16-39(29(41)44-30(3,4)5)17-24(19)26(25)23-10-8-7-9-18(23)2/h7-10,13-15,19,24-27H,6,11-12,16-17H2,1-5H3/t19-,24-,25+,26+,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.64 g/mol, XLogP of 8.08, 6 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-[1-[3,5-bis(trifluoromethyl)phenyl]-2-ethoxy-2-oxoethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 71763879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).