4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol

C22H26FNO4 — CID 134450592

About 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol

4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (PubChem CID 134450592) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
• PubChem CID: 134450592
• Molecular Formula: C22H26FNO4
• Molecular Weight: 387.45 g/mol
• Exact Mass: 387.18
• IUPAC Name: 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
• SMILES: COc1cccc(F)c1OC1C[C@@H]2CN(CC(O)c3ccc(O)cc3)C[C@@H]2C1
• InChI: InChI=1S/C22H26FNO4/c1-27-21-4-2-3-19(23)22(21)28-18-9-15-11-24(12-16(15)10-18)13-20(26)14-5-7-17(25)8-6-14/h2-8,15-16,18,20,25-26H,9-13H2,1H3/t15-,16+,18?,20?
• InChIKey: XKDCCUSGNXGTIU-KLHFOMLHSA-N
• XLogP: 3.36
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?

The IUPAC name of 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (CID 134450592) is 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol.

What is the SMILES notation for 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?

The canonical SMILES for 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol is COc1cccc(F)c1OC1C[C@@H]2CN(CC(O)c3ccc(O)cc3)C[C@@H]2C1.

What is the InChIKey of 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?

The InChIKey is XKDCCUSGNXGTIU-KLHFOMLHSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-27-21-4-2-3-19(23)22(21)28-18-9-15-11-24(12-16(15)10-18)13-20(26)14-5-7-17(25)8-6-14/h2-8,15-16,18,20,25-26H,9-13H2,1H3/t15-,16+,18?,20?.

What are the key properties of 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?

4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol has a molecular weight of 387.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol is sourced from PubChem (CID 134450592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).