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

C22H26FNO4 — CID 138650119

IUPAC4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
SMILESCOc1cccc(F)c1OC1C[C@@H]2CN(C[C@@H](O)c3ccc(O)cc3)C[C@@H]2C1
InChIInChI=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-/m1/s1
InChIKeyXKDCCUSGNXGTIU-LXLMPDEXSA-N
MW387.45 g/mol
LogP3.36
Rot. Bonds6

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

4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (PubChem CID 138650119) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
PubChem CID138650119
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
SMILESCOc1cccc(F)c1OC1C[C@@H]2CN(C[C@@H](O)c3ccc(O)cc3)C[C@@H]2C1
InChIInChI=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-/m1/s1
InChIKeyXKDCCUSGNXGTIU-LXLMPDEXSA-N
XLogP3.36
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[(3aR,6aS)-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-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (CID 138650119) is 4-[(1S)-2-[(3aR,6aS)-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-[(1S)-2-[(3aR,6aS)-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-[(1S)-2-[(3aR,6aS)-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(C[C@@H](O)c3ccc(O)cc3)C[C@@H]2C1.
What is the InChIKey of 4-[(1S)-2-[(3aR,6aS)-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-LXLMPDEXSA-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-/m1/s1.
What are the key properties of 4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
4-[(1S)-2-[(3aR,6aS)-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-[(1S)-2-[(3aR,6aS)-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 138650119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).