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

C35H47F3N2O4 — CID 170756967

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-tert-butylbenzoate

tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-tert-butylbenzoate (PubChem CID 170756967) has the molecular formula C35H47F3N2O4 and a molecular weight of 616.77 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-tert-butylbenzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-tert-butylbenzoate
• PubChem CID: 170756967
• Molecular Formula: C35H47F3N2O4
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.35
• IUPAC Name: tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-tert-butylbenzoate
• SMILES: CC(C)(C)OC(=O)c1c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C(C)(C)C
• InChI: InChI=1S/C35H47F3N2O4/c1-31(2,3)27-16-12-15-25(28(27)29(41)44-32(4,5)6)19-43-20-26-18-39(17-24-13-10-9-11-14-24)21-34(26)22-40(23-34)30(42)33(7,8)35(36,37)38/h9-16,26H,17-23H2,1-8H3/t26-/m0/s1
• InChIKey: IFDKFRNSBBSLPO-SANMLTNESA-N
• XLogP: 7.01
• 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	616.77
LogP ≤ 5	7.01
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-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-tert-butylbenzoate?

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-tert-butylbenzoate (CID 170756967) 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-tert-butylbenzoate.

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-tert-butylbenzoate?

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-tert-butylbenzoate is CC(C)(C)OC(=O)c1c(COC[C@@H]2CN(Cc3ccccc3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C(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-tert-butylbenzoate?

The InChIKey is IFDKFRNSBBSLPO-SANMLTNESA-N. The full InChI is InChI=1S/C35H47F3N2O4/c1-31(2,3)27-16-12-15-25(28(27)29(41)44-32(4,5)6)19-43-20-26-18-39(17-24-13-10-9-11-14-24)21-34(26)22-40(23-34)30(42)33(7,8)35(36,37)38/h9-16,26H,17-23H2,1-8H3/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-tert-butylbenzoate?

tert-butyl 2-[[(5S)-7-benzyl-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-tert-butylbenzoate has a molecular weight of 616.77 g/mol, XLogP of 7.01, 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-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-tert-butylbenzoate is sourced from PubChem (CID 170756967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).