3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid

C16H21FN2O2 — CID 58305424

IUPAC3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C16H21FN2O2/c17-13-9-12(16(20)21)10-15(11-13)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2,(H,20,21)
InChIKeySUYVPHVFDDNTQX-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.59
Rot. Bonds3

About 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid

3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 58305424) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID58305424
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C16H21FN2O2/c17-13-9-12(16(20)21)10-15(11-13)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2,(H,20,21)
InChIKeySUYVPHVFDDNTQX-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid (CID 58305424) is 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid is O=C(O)c1cc(F)cc(N2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is SUYVPHVFDDNTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-13-9-12(16(20)21)10-15(11-13)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2,(H,20,21).
What are the key properties of 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 292.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 58305424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).