5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C13H17FN2O — CID 126534001

IUPAC5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cc(N2CC3CCNC3C2)ccc1F
InChIInChI=1S/C13H17FN2O/c1-17-13-6-10(2-3-11(13)14)16-7-9-4-5-15-12(9)8-16/h2-3,6,9,12,15H,4-5,7-8H2,1H3
InChIKeyXXRRFOFLOXIUPL-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.63
Rot. Bonds2

About 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 126534001) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID126534001
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cc(N2CC3CCNC3C2)ccc1F
InChIInChI=1S/C13H17FN2O/c1-17-13-6-10(2-3-11(13)14)16-7-9-4-5-15-12(9)8-16/h2-3,6,9,12,15H,4-5,7-8H2,1H3
InChIKeyXXRRFOFLOXIUPL-UHFFFAOYSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 126534001) is 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is COc1cc(N2CC3CCNC3C2)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is XXRRFOFLOXIUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-17-13-6-10(2-3-11(13)14)16-7-9-4-5-15-12(9)8-16/h2-3,6,9,12,15H,4-5,7-8H2,1H3.
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 236.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126534001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).