(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C19H30F3N3O4 — CID 155831468

About (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155831468) has the molecular formula C19H30F3N3O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
• PubChem CID: 155831468
• Molecular Formula: C19H30F3N3O4
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.22
• IUPAC Name: (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
• SMILES: CC(C)COC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccn2C)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N3O2.C2HF3O2/c1-13(2)11-21-12-14-4-5-15-16(22-14)6-8-20(15)10-17-18-7-9-19(17)3;3-2(4,5)1(6)7/h7,9,13-16H,4-6,8,10-12H2,1-3H3;(H,6,7)/t14-,15-,16-;/m0./s1
• InChIKey: ZHHYMJCOZOUWIG-NLQWVURJSA-N
• XLogP: 2.85
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155831468) is (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is CC(C)COC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccn2C)O1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

The InChIKey is ZHHYMJCOZOUWIG-NLQWVURJSA-N. The full InChI is InChI=1S/C17H29N3O2.C2HF3O2/c1-13(2)11-21-12-14-4-5-15-16(22-14)6-8-20(15)10-17-18-7-9-19(17)3;3-2(4,5)1(6)7/h7,9,13-16H,4-6,8,10-12H2,1-3H3;(H,6,7)/t14-,15-,16-;/m0./s1.

What are the key properties of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 421.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).