tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

C31H38F3N3O4 — CID 170757133

About tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 170757133) has the molecular formula C31H38F3N3O4 and a molecular weight of 573.66 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
• PubChem CID: 170757133
• Molecular Formula: C31H38F3N3O4
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.28
• IUPAC Name: tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C2(C1)CN(C(=O)[C@H]1CC1(C)C)C2
• InChI: InChI=1S/C31H38F3N3O4/c1-28(2,3)41-27(39)36-14-22(30(17-36)18-37(19-30)26(38)24-13-29(24,4)5)15-40-16-23-7-6-8-25(35-23)20-9-11-21(12-10-20)31(32,33)34/h6-12,22,24H,13-19H2,1-5H3/t22?,24-/m1/s1
• InChIKey: WBXPLXZGJSLPGO-SYIFMXBLSA-N
• XLogP: 6.03
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The IUPAC name of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 170757133) is tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is CC(C)(C)OC(=O)N1CC(COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C2(C1)CN(C(=O)[C@H]1CC1(C)C)C2.

What is the InChIKey of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The InChIKey is WBXPLXZGJSLPGO-SYIFMXBLSA-N. The full InChI is InChI=1S/C31H38F3N3O4/c1-28(2,3)41-27(39)36-14-22(30(17-36)18-37(19-30)26(38)24-13-29(24,4)5)15-40-16-23-7-6-8-25(35-23)20-9-11-21(12-10-20)31(32,33)34/h6-12,22,24H,13-19H2,1-5H3/t22?,24-/m1/s1.

What are the key properties of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 573.66 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 170757133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).