ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate

C29H34F3NO4 — CID 139845746

IUPACethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H34F3NO4/c1-2-36-28(35)24(16-27(34)33-17-22-5-3-4-6-23(22)18-33)15-20-9-13-26(14-10-20)37-19-21-7-11-25(12-8-21)29(30,31)32/h7-14,22-24H,2-6,15-19H2,1H3/t22-,23+,24?
InChIKeyBGHZIVSNHNYDBY-VSGJHWFKSA-N
MW517.59 g/mol
LogP6.04
Rot. Bonds9

About ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate

ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate (PubChem CID 139845746) has the molecular formula C29H34F3NO4 and a molecular weight of 517.59 g/mol. Its IUPAC name is ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate
PubChem CID139845746
Molecular FormulaC29H34F3NO4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Nameethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H34F3NO4/c1-2-36-28(35)24(16-27(34)33-17-22-5-3-4-6-23(22)18-33)15-20-9-13-26(14-10-20)37-19-21-7-11-25(12-8-21)29(30,31)32/h7-14,22-24H,2-6,15-19H2,1H3/t22-,23+,24?
InChIKeyBGHZIVSNHNYDBY-VSGJHWFKSA-N
XLogP6.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate?
The IUPAC name of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate (CID 139845746) is ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate is CCOC(=O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate?
The InChIKey is BGHZIVSNHNYDBY-VSGJHWFKSA-N. The full InChI is InChI=1S/C29H34F3NO4/c1-2-36-28(35)24(16-27(34)33-17-22-5-3-4-6-23(22)18-33)15-20-9-13-26(14-10-20)37-19-21-7-11-25(12-8-21)29(30,31)32/h7-14,22-24H,2-6,15-19H2,1H3/t22-,23+,24?.
What are the key properties of ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate?
ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate has a molecular weight of 517.59 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]butanoate is sourced from PubChem (CID 139845746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).