tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

C36H57F3N4O7 — CID 174250407

About tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 174250407) has the molecular formula C36H57F3N4O7 and a molecular weight of 714.87 g/mol. Its IUPAC name is tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
• PubChem CID: 174250407
• Molecular Formula: C36H57F3N4O7
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.42
• IUPAC Name: tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
• SMILES: C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(O)N1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C36H57F3N4O7/c1-22(48-20-34-11-7-24(8-12-34)49-21-34)27(30(46)41-13-9-23(10-14-41)36(37,38)39)40-28(44)26-16-42(31(47)50-32(2,3)4)17-35(26)18-43(19-35)29(45)25-15-33(25,5)6/h22-27,30,46H,7-21H2,1-6H3,(H,40,44)/t22-,24?,25-,26+,27+,30?,34?/m1/s1
• InChIKey: SCEKJLPCYOLCJF-MRSKDFPRSA-N
• XLogP: 4.17
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The IUPAC name of tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 174250407) is tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

What is the SMILES notation for tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The canonical SMILES for tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(O)N1CCC(C(F)(F)F)CC1.

What is the InChIKey of tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The InChIKey is SCEKJLPCYOLCJF-MRSKDFPRSA-N. The full InChI is InChI=1S/C36H57F3N4O7/c1-22(48-20-34-11-7-24(8-12-34)49-21-34)27(30(46)41-13-9-23(10-14-41)36(37,38)39)40-28(44)26-16-42(31(47)50-32(2,3)4)17-35(26)18-43(19-35)29(45)25-15-33(25,5)6/h22-27,30,46H,7-21H2,1-6H3,(H,40,44)/t22-,24?,25-,26+,27+,30?,34?/m1/s1.

What are the key properties of tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 714.87 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 174250407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).