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

C16H22FNO2 — CID 65060232

IUPAC3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(F)ccc1CN1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-12-10-15(17)4-3-14(12)11-18-8-6-13(7-9-18)2-5-16(19)20/h3-4,10,13H,2,5-9,11H2,1H3,(H,19,20)
InChIKeyIGNLMBZYTMWTRZ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.21
Rot. Bonds5

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

3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 65060232) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid
PubChem CID65060232
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(F)ccc1CN1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-12-10-15(17)4-3-14(12)11-18-8-6-13(7-9-18)2-5-16(19)20/h3-4,10,13H,2,5-9,11H2,1H3,(H,19,20)
InChIKeyIGNLMBZYTMWTRZ-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-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid (CID 65060232) is 3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid is Cc1cc(F)ccc1CN1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is IGNLMBZYTMWTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12-10-15(17)4-3-14(12)11-18-8-6-13(7-9-18)2-5-16(19)20/h3-4,10,13H,2,5-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(4-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-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 65060232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).