tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoate

C37H46F6N2O4 — CID 170757216

IUPACtert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1c(C2CCC(F)(F)CC2)ccc(F)c1COC[C@@H]1CN(Cc2ccccc2)CC12CN(C(=O)C(C)(C)C(F)(F)F)C2
InChIInChI=1S/C37H46F6N2O4/c1-33(2,3)49-31(46)30-27(25-13-15-36(39,40)16-14-25)11-12-29(38)28(30)20-48-19-26-18-44(17-24-9-7-6-8-10-24)21-35(26)22-45(23-35)32(47)34(4,5)37(41,42)43/h6-12,25-26H,13-23H2,1-5H3/t26-/m0/s1
InChIKeyJHRXNUPDJZLGQD-SANMLTNESA-N
MW696.77 g/mol
LogP8.14
Rot. Bonds9

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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-3-fluorobenzoate (PubChem CID 170757216) has the molecular formula C37H46F6N2O4 and a molecular weight of 696.77 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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-3-fluorobenzoate
PubChem CID170757216
Molecular FormulaC37H46F6N2O4
Molecular Weight696.77 g/mol
Exact Mass696.34
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-(4,4-difluorocyclohexyl)-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1c(C2CCC(F)(F)CC2)ccc(F)c1COC[C@@H]1CN(Cc2ccccc2)CC12CN(C(=O)C(C)(C)C(F)(F)F)C2
InChIInChI=1S/C37H46F6N2O4/c1-33(2,3)49-31(46)30-27(25-13-15-36(39,40)16-14-25)11-12-29(38)28(30)20-48-19-26-18-44(17-24-9-7-6-8-10-24)21-35(26)22-45(23-35)32(47)34(4,5)37(41,42)43/h6-12,25-26H,13-23H2,1-5H3/t26-/m0/s1
InChIKeyJHRXNUPDJZLGQD-SANMLTNESA-N
XLogP8.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 58.14
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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-3-fluorobenzoate (CID 170757216) 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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-3-fluorobenzoate is CC(C)(C)OC(=O)c1c(C2CCC(F)(F)CC2)ccc(F)c1COC[C@@H]1CN(Cc2ccccc2)CC12CN(C(=O)C(C)(C)C(F)(F)F)C2.
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-(4,4-difluorocyclohexyl)-3-fluorobenzoate?
The InChIKey is JHRXNUPDJZLGQD-SANMLTNESA-N. The full InChI is InChI=1S/C37H46F6N2O4/c1-33(2,3)49-31(46)30-27(25-13-15-36(39,40)16-14-25)11-12-29(38)28(30)20-48-19-26-18-44(17-24-9-7-6-8-10-24)21-35(26)22-45(23-35)32(47)34(4,5)37(41,42)43/h6-12,25-26H,13-23H2,1-5H3/t26-/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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-3-fluorobenzoate has a molecular weight of 696.77 g/mol, XLogP of 8.14, 9 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-(4,4-difluorocyclohexyl)-3-fluorobenzoate is sourced from PubChem (CID 170757216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).