methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate

C32H40F3N3O6 — CID 10009015

About methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate

methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate (PubChem CID 10009015) has the molecular formula C32H40F3N3O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate
• PubChem CID: 10009015
• Molecular Formula: C32H40F3N3O6
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.29
• IUPAC Name: methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate
• SMILES: COC(=O)C(O)CNC(=O)c1ccc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)CCC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C32H40F3N3O6/c1-30(2,3)23-13-15-31(16-14-23)17-18-37(24-9-11-25(12-10-24)44-32(33,34)35)29(42)38(31)20-21-5-7-22(8-6-21)27(40)36-19-26(39)28(41)43-4/h5-12,23,26,39H,13-20H2,1-4H3,(H,36,40)
• InChIKey: XXNUNAVTFOXUGX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate?

The IUPAC name of methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate (CID 10009015) is methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate.

What is the SMILES notation for methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate?

The canonical SMILES for methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1ccc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)CCC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate?

The InChIKey is XXNUNAVTFOXUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O6/c1-30(2,3)23-13-15-31(16-14-23)17-18-37(24-9-11-25(12-10-24)44-32(33,34)35)29(42)38(31)20-21-5-7-22(8-6-21)27(40)36-19-26(39)28(41)43-4/h5-12,23,26,39H,13-20H2,1-4H3,(H,36,40).

What are the key properties of methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate?

methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate has a molecular weight of 619.68 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 10009015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).