tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C27H27F3N2O6 — CID 130297326

About tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 130297326) has the molecular formula C27H27F3N2O6 and a molecular weight of 532.52 g/mol. Its IUPAC name is tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• PubChem CID: 130297326
• Molecular Formula: C27H27F3N2O6
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.18
• IUPAC Name: tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• SMILES: Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n3C(Cc1ccc(C(F)(F)F)cc1)CO2
• InChI: InChI=1S/C27H27F3N2O6/c1-14-9-18-22-19(10-14)37-13-17(11-15-5-7-16(8-6-15)27(28,29)30)32(22)25(36)21(23(18)34)24(35)31-12-20(33)38-26(2,3)4/h5-10,17,34H,11-13H2,1-4H3,(H,31,35)
• InChIKey: LJMVLQKMFLWKDS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 130297326) is tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n3C(Cc1ccc(C(F)(F)F)cc1)CO2.

What is the InChIKey of tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The InChIKey is LJMVLQKMFLWKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O6/c1-14-9-18-22-19(10-14)37-13-17(11-15-5-7-16(8-6-15)27(28,29)30)32(22)25(36)21(23(18)34)24(35)31-12-20(33)38-26(2,3)4/h5-10,17,34H,11-13H2,1-4H3,(H,31,35).

What are the key properties of tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 532.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 130297326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).