3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid

C14H16FNO3 — CID 113399267

IUPAC3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(F)c1N1CC2CCC(O)C2C1
InChIInChI=1S/C14H16FNO3/c15-11-3-1-2-9(14(18)19)13(11)16-6-8-4-5-12(17)10(8)7-16/h1-3,8,10,12,17H,4-7H2,(H,18,19)
InChIKeyZWSNJXKKYMXWFD-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.73
Rot. Bonds2

About 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid

3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid (PubChem CID 113399267) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid
PubChem CID113399267
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(F)c1N1CC2CCC(O)C2C1
InChIInChI=1S/C14H16FNO3/c15-11-3-1-2-9(14(18)19)13(11)16-6-8-4-5-12(17)10(8)7-16/h1-3,8,10,12,17H,4-7H2,(H,18,19)
InChIKeyZWSNJXKKYMXWFD-UHFFFAOYSA-N
XLogP1.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid (CID 113399267) is 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid is O=C(O)c1cccc(F)c1N1CC2CCC(O)C2C1.
What is the InChIKey of 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The InChIKey is ZWSNJXKKYMXWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-11-3-1-2-9(14(18)19)13(11)16-6-8-4-5-12(17)10(8)7-16/h1-3,8,10,12,17H,4-7H2,(H,18,19).
What are the key properties of 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid?
3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid has a molecular weight of 265.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 113399267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).