(3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H30F6N2O7 — CID 155837555

About (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837555) has the molecular formula C23H30F6N2O7 and a molecular weight of 560.49 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837555
• Molecular Formula: C23H30F6N2O7
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.20
• IUPAC Name: (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccccc1CN1C[C@@H]2COC[C@]2(CN2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N2O3.2C2HF3O2/c1-22-18-5-3-2-4-16(18)10-21-11-17-12-24-15-19(17,14-21)13-20-6-8-23-9-7-20;2*3-2(4,5)1(6)7/h2-5,17H,6-15H2,1H3;2*(H,6,7)/t17-,19+;;/m1../s1
• InChIKey: LMSJVEHKPJGRBH-QFZUCXBQSA-N
• XLogP: 2.74
• TPSA: 108.77 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	560.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155837555) is (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1CN1C[C@@H]2COC[C@]2(CN2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LMSJVEHKPJGRBH-QFZUCXBQSA-N. The full InChI is InChI=1S/C19H28N2O3.2C2HF3O2/c1-22-18-5-3-2-4-16(18)10-21-11-17-12-24-15-19(17,14-21)13-20-6-8-23-9-7-20;2*3-2(4,5)1(6)7/h2-5,17H,6-15H2,1H3;2*(H,6,7)/t17-,19+;;/m1../s1.

What are the key properties of (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).