5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C16H20F3NO4 — CID 155854267

IUPAC5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CC3COCC3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO2.C2HF3O2/c1-16-14-4-2-11(3-5-14)6-15-7-12-9-17-10-13(12)8-15;3-2(4,5)1(6)7/h2-5,12-13H,6-10H2,1H3;(H,6,7)
InChIKeyIUKQSMFDZOTXNM-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.41
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155854267) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155854267
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CC3COCC3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO2.C2HF3O2/c1-16-14-4-2-11(3-5-14)6-15-7-12-9-17-10-13(12)8-15;3-2(4,5)1(6)7/h2-5,12-13H,6-10H2,1H3;(H,6,7)
InChIKeyIUKQSMFDZOTXNM-UHFFFAOYSA-N
XLogP2.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155854267) is 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is COc1ccc(CN2CC3COCC3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is IUKQSMFDZOTXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C2HF3O2/c1-16-14-4-2-11(3-5-14)6-15-7-12-9-17-10-13(12)8-15;3-2(4,5)1(6)7/h2-5,12-13H,6-10H2,1H3;(H,6,7).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 347.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).