3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid

C17H25FN2O2 — CID 84753337

IUPAC3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid
SMILESCC1CCCN(c2cc(CN(C)CCC(=O)O)ccc2F)C1
InChIInChI=1S/C17H25FN2O2/c1-13-4-3-8-20(11-13)16-10-14(5-6-15(16)18)12-19(2)9-7-17(21)22/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,21,22)
InChIKeyBSDXAQRXEIBYJM-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.97
Rot. Bonds6

About 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid

3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid (PubChem CID 84753337) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid
PubChem CID84753337
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid
SMILESCC1CCCN(c2cc(CN(C)CCC(=O)O)ccc2F)C1
InChIInChI=1S/C17H25FN2O2/c1-13-4-3-8-20(11-13)16-10-14(5-6-15(16)18)12-19(2)9-7-17(21)22/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,21,22)
InChIKeyBSDXAQRXEIBYJM-UHFFFAOYSA-N
XLogP2.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid (CID 84753337) is 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid is CC1CCCN(c2cc(CN(C)CCC(=O)O)ccc2F)C1.
What is the InChIKey of 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is BSDXAQRXEIBYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-13-4-3-8-20(11-13)16-10-14(5-6-15(16)18)12-19(2)9-7-17(21)22/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid?
3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 84753337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).