(1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C19H27F3N2O5 — CID 155851330

About (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155851330) has the molecular formula C19H27F3N2O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155851330
• Molecular Formula: C19H27F3N2O5
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.19
• IUPAC Name: (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N2O3.C2HF3O2/c1-11(2)7-18-17(20)15-6-14-9-19(10-16(15)22-14)8-13-5-4-12(3)21-13;3-2(4,5)1(6)7/h4-5,11,14-16H,6-10H2,1-3H3,(H,18,20);(H,6,7)/t14-,15+,16-;/m1./s1
• InChIKey: AKCJEBVQMZOZDK-GBEOHXTHSA-N
• XLogP: 2.58
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155851330) is (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)o1.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AKCJEBVQMZOZDK-GBEOHXTHSA-N. The full InChI is InChI=1S/C17H26N2O3.C2HF3O2/c1-11(2)7-18-17(20)15-6-14-9-19(10-16(15)22-14)8-13-5-4-12(3)21-13;3-2(4,5)1(6)7/h4-5,11,14-16H,6-10H2,1-3H3,(H,18,20);(H,6,7)/t14-,15+,16-;/m1./s1.

What are the key properties of (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

(1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).