tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate

C34H42F4N2O4 — CID 174320487

About tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate

tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate (PubChem CID 174320487) has the molecular formula C34H42F4N2O4 and a molecular weight of 618.71 g/mol. Its IUPAC name is tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate
• PubChem CID: 174320487
• Molecular Formula: C34H42F4N2O4
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.31
• IUPAC Name: tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate
• SMILES: CC(C)(C)OC(=O)c1c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(F)(F)F)C3)cccc1C1CCC(F)CC1
• InChI: InChI=1S/C34H42F4N2O4/c1-32(2,3)44-30(41)29-25(10-7-11-28(29)24-12-14-27(35)15-13-24)18-43-19-26-17-39(16-23-8-5-4-6-9-23)20-33(26)21-40(22-33)31(42)34(36,37)38/h4-11,24,26-27H,12-22H2,1-3H3/t24?,26-,27?/m0/s1
• InChIKey: NXAKPRQUSPELRR-UYYAODIZSA-N
• XLogP: 6.68
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate?

The IUPAC name of tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate (CID 174320487) is tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate.

What is the SMILES notation for tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate?

The canonical SMILES for tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate is CC(C)(C)OC(=O)c1c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(F)(F)F)C3)cccc1C1CCC(F)CC1.

What is the InChIKey of tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate?

The InChIKey is NXAKPRQUSPELRR-UYYAODIZSA-N. The full InChI is InChI=1S/C34H42F4N2O4/c1-32(2,3)44-30(41)29-25(10-7-11-28(29)24-12-14-27(35)15-13-24)18-43-19-26-17-39(16-23-8-5-4-6-9-23)20-33(26)21-40(22-33)31(42)34(36,37)38/h4-11,24,26-27H,12-22H2,1-3H3/t24?,26-,27?/m0/s1.

What are the key properties of tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate?

tert-butyl 2-[[(5S)-7-benzyl-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate has a molecular weight of 618.71 g/mol, XLogP of 6.68, 8 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-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4-fluorocyclohexyl)benzoate is sourced from PubChem (CID 174320487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).