3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid

C16H22FNO2 — CID 105372417

IUPAC3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1ccc(F)cc1CN1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-12-2-4-15(17)10-14(12)11-18-8-6-13(7-9-18)3-5-16(19)20/h2,4,10,13H,3,5-9,11H2,1H3,(H,19,20)
InChIKeyDSZMJZQUEKHHJG-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.21
Rot. Bonds5

About 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid

3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 105372417) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid
PubChem CID105372417
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1ccc(F)cc1CN1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-12-2-4-15(17)10-14(12)11-18-8-6-13(7-9-18)3-5-16(19)20/h2,4,10,13H,3,5-9,11H2,1H3,(H,19,20)
InChIKeyDSZMJZQUEKHHJG-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid (CID 105372417) is 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid is Cc1ccc(F)cc1CN1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is DSZMJZQUEKHHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12-2-4-15(17)10-14(12)11-18-8-6-13(7-9-18)3-5-16(19)20/h2,4,10,13H,3,5-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 279.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 105372417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).