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

C21H25FN2O4 — CID 121247723

IUPAC6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol
SMILESCOc1ccc(OC2C[C@@H]3CN(C[C@H](O)c4ccc(O)c(F)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C21H25FN2O4/c1-27-15-2-4-16(5-3-15)28-17-8-13-10-24(11-14(13)9-17)12-20(26)18-6-7-19(25)21(22)23-18/h2-7,13-14,17,20,25-26H,8-12H2,1H3/t13-,14+,17?,20-/m0/s1
InChIKeyHSFICAKDLNBJOD-QZLPOSHTSA-N
MW388.44 g/mol
LogP2.76
Rot. Bonds6

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

6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol (PubChem CID 121247723) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol.

Molecular Properties

Compound Name6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol
PubChem CID121247723
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol
SMILESCOc1ccc(OC2C[C@@H]3CN(C[C@H](O)c4ccc(O)c(F)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C21H25FN2O4/c1-27-15-2-4-16(5-3-15)28-17-8-13-10-24(11-14(13)9-17)12-20(26)18-6-7-19(25)21(22)23-18/h2-7,13-14,17,20,25-26H,8-12H2,1H3/t13-,14+,17?,20-/m0/s1
InChIKeyHSFICAKDLNBJOD-QZLPOSHTSA-N
XLogP2.76
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol?
The IUPAC name of 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol (CID 121247723) is 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol.
What is the SMILES notation for 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol?
The canonical SMILES for 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol is COc1ccc(OC2C[C@@H]3CN(C[C@H](O)c4ccc(O)c(F)n4)C[C@@H]3C2)cc1.
What is the InChIKey of 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol?
The InChIKey is HSFICAKDLNBJOD-QZLPOSHTSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-27-15-2-4-16(5-3-15)28-17-8-13-10-24(11-14(13)9-17)12-20(26)18-6-7-19(25)21(22)23-18/h2-7,13-14,17,20,25-26H,8-12H2,1H3/t13-,14+,17?,20-/m0/s1.
What are the key properties of 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol?
6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol has a molecular weight of 388.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-fluoropyridin-3-ol is sourced from PubChem (CID 121247723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).