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)benzoate

C37H47F5N2O4 — CID 170757488

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)benzoate
SMILESCC(C)(C)OC(=O)c1c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C1CCC(F)(F)CC1
InChIInChI=1S/C37H47F5N2O4/c1-33(2,3)48-31(45)30-27(12-9-13-29(30)26-14-16-36(38,39)17-15-26)20-47-21-28-19-43(18-25-10-7-6-8-11-25)22-35(28)23-44(24-35)32(46)34(4,5)37(40,41)42/h6-13,26,28H,14-24H2,1-5H3/t28-/m0/s1
InChIKeyFCXNOHRGMPXRQK-NDEPHWFRSA-N
MW678.78 g/mol
LogP8.00
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)benzoate

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)benzoate (PubChem CID 170757488) has the molecular formula C37H47F5N2O4 and a molecular weight of 678.78 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)benzoate.

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)benzoate
PubChem CID170757488
Molecular FormulaC37H47F5N2O4
Molecular Weight678.78 g/mol
Exact Mass678.35
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)benzoate
SMILESCC(C)(C)OC(=O)c1c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C1CCC(F)(F)CC1
InChIInChI=1S/C37H47F5N2O4/c1-33(2,3)48-31(45)30-27(12-9-13-29(30)26-14-16-36(38,39)17-15-26)20-47-21-28-19-43(18-25-10-7-6-8-11-25)22-35(28)23-44(24-35)32(46)34(4,5)37(40,41)42/h6-13,26,28H,14-24H2,1-5H3/t28-/m0/s1
InChIKeyFCXNOHRGMPXRQK-NDEPHWFRSA-N
XLogP8.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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)benzoate?
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)benzoate (CID 170757488) 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)benzoate.
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)benzoate?
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)benzoate is CC(C)(C)OC(=O)c1c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C1CCC(F)(F)CC1.
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)benzoate?
The InChIKey is FCXNOHRGMPXRQK-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H47F5N2O4/c1-33(2,3)48-31(45)30-27(12-9-13-29(30)26-14-16-36(38,39)17-15-26)20-47-21-28-19-43(18-25-10-7-6-8-11-25)22-35(28)23-44(24-35)32(46)34(4,5)37(40,41)42/h6-13,26,28H,14-24H2,1-5H3/t28-/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)benzoate?
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)benzoate has a molecular weight of 678.78 g/mol, XLogP of 8.00, 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)benzoate is sourced from PubChem (CID 170757488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).