1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C17H22FNO4 — CID 157018312

About 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 157018312) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
• PubChem CID: 157018312
• Molecular Formula: C17H22FNO4
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.15
• IUPAC Name: 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
• SMILES: COC[C@@]12COC[C@@H]1CN(C(=O)Cc1ccc(OC)c(F)c1)C2
• InChI: InChI=1S/C17H22FNO4/c1-21-10-17-9-19(7-13(17)8-23-11-17)16(20)6-12-3-4-15(22-2)14(18)5-12/h3-5,13H,6-11H2,1-2H3/t13-,17-/m0/s1
• InChIKey: GHSXIWCYCPJJTD-GUYCJALGSA-N
• XLogP: 1.50
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?

The IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 157018312) is 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COC[C@@]12COC[C@@H]1CN(C(=O)Cc1ccc(OC)c(F)c1)C2.

What is the InChIKey of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?

The InChIKey is GHSXIWCYCPJJTD-GUYCJALGSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-21-10-17-9-19(7-13(17)8-23-11-17)16(20)6-12-3-4-15(22-2)14(18)5-12/h3-5,13H,6-11H2,1-2H3/t13-,17-/m0/s1.

What are the key properties of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?

1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 323.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 157018312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).