tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate

C38H50F6N2O4 — CID 174320328

IUPACtert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate
SMILESCCC(F)(F)CCC(C)c1ccc(F)c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)c1C(=O)OC(C)(C)C
InChIInChI=1S/C38H50F6N2O4/c1-8-37(40,41)17-16-25(2)28-14-15-30(39)29(31(28)32(47)50-34(3,4)5)21-49-20-27-19-45(18-26-12-10-9-11-13-26)22-36(27)23-46(24-36)33(48)35(6,7)38(42,43)44/h9-15,25,27H,8,16-24H2,1-7H3/t25?,27-/m0/s1
InChIKeyFTBVFXRAIKKACI-GPNIZQGCSA-N
MW712.82 g/mol
LogP8.78
Rot. Bonds13

About tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate

tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate (PubChem CID 174320328) has the molecular formula C38H50F6N2O4 and a molecular weight of 712.82 g/mol. Its IUPAC name is tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate
PubChem CID174320328
Molecular FormulaC38H50F6N2O4
Molecular Weight712.82 g/mol
Exact Mass712.37
IUPAC Nametert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate
SMILESCCC(F)(F)CCC(C)c1ccc(F)c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)c1C(=O)OC(C)(C)C
InChIInChI=1S/C38H50F6N2O4/c1-8-37(40,41)17-16-25(2)28-14-15-30(39)29(31(28)32(47)50-34(3,4)5)21-49-20-27-19-45(18-26-12-10-9-11-13-26)22-36(27)23-46(24-36)33(48)35(6,7)38(42,43)44/h9-15,25,27H,8,16-24H2,1-7H3/t25?,27-/m0/s1
InChIKeyFTBVFXRAIKKACI-GPNIZQGCSA-N
XLogP8.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate?
The IUPAC name of tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate (CID 174320328) is tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate?
The canonical SMILES for tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate is CCC(F)(F)CCC(C)c1ccc(F)c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate?
The InChIKey is FTBVFXRAIKKACI-GPNIZQGCSA-N. The full InChI is InChI=1S/C38H50F6N2O4/c1-8-37(40,41)17-16-25(2)28-14-15-30(39)29(31(28)32(47)50-34(3,4)5)21-49-20-27-19-45(18-26-12-10-9-11-13-26)22-36(27)23-46(24-36)33(48)35(6,7)38(42,43)44/h9-15,25,27H,8,16-24H2,1-7H3/t25?,27-/m0/s1.
What are the key properties of tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate?
tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate has a molecular weight of 712.82 g/mol, XLogP of 8.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(5,5-difluoroheptan-2-yl)-3-fluorobenzoate is sourced from PubChem (CID 174320328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).