[5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

C16H23FN2O2 — CID 137339259

IUPAC[5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESOCC12CNCC1CN(CCCOc1ccc(F)cc1)C2
InChIInChI=1S/C16H23FN2O2/c17-14-2-4-15(5-3-14)21-7-1-6-19-9-13-8-18-10-16(13,11-19)12-20/h2-5,13,18,20H,1,6-12H2
InChIKeyWRMMOBREASERSA-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.11
Rot. Bonds6

About [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

[5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 137339259) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID137339259
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name[5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESOCC12CNCC1CN(CCCOc1ccc(F)cc1)C2
InChIInChI=1S/C16H23FN2O2/c17-14-2-4-15(5-3-14)21-7-1-6-19-9-13-8-18-10-16(13,11-19)12-20/h2-5,13,18,20H,1,6-12H2
InChIKeyWRMMOBREASERSA-UHFFFAOYSA-N
XLogP1.11
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 137339259) is [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is OCC12CNCC1CN(CCCOc1ccc(F)cc1)C2.
What is the InChIKey of [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is WRMMOBREASERSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c17-14-2-4-15(5-3-14)21-7-1-6-19-9-13-8-18-10-16(13,11-19)12-20/h2-5,13,18,20H,1,6-12H2.
What are the key properties of [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 294.37 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-fluorophenoxy)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 137339259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).