[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C22H29F3N2O6 — CID 155838753

About [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838753) has the molecular formula C22H29F3N2O6 and a molecular weight of 474.48 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155838753
• Molecular Formula: C22H29F3N2O6
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.20
• IUPAC Name: [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2CC[C@H]3O[C@@H](C(=O)N4CCOCC4)CC[C@H]32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N2O4.C2HF3O2/c1-24-16-4-2-15(3-5-16)14-22-9-8-18-17(22)6-7-19(26-18)20(23)21-10-12-25-13-11-21;3-2(4,5)1(6)7/h2-5,17-19H,6-14H2,1H3;(H,6,7)/t17-,18-,19-;/m1./s1
• InChIKey: JXPAKFCXDQCLAI-OYXQGUJPSA-N
• XLogP: 2.31
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155838753) is [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is COc1ccc(CN2CC[C@H]3O[C@@H](C(=O)N4CCOCC4)CC[C@H]32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is JXPAKFCXDQCLAI-OYXQGUJPSA-N. The full InChI is InChI=1S/C20H28N2O4.C2HF3O2/c1-24-16-4-2-15(3-5-16)14-22-9-8-18-17(22)6-7-19(26-18)20(23)21-10-12-25-13-11-21;3-2(4,5)1(6)7/h2-5,17-19H,6-14H2,1H3;(H,6,7)/t17-,18-,19-;/m1./s1.

What are the key properties of [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?

[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).