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

C16H22FNO2 — CID 105372416

IUPAC3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(F)cc1CN1CCCCC1CCC(=O)O
InChIInChI=1S/C16H22FNO2/c1-12-5-6-14(17)10-13(12)11-18-9-3-2-4-15(18)7-8-16(19)20/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,20)
InChIKeyJSOBYVKEARWHMQ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.35
Rot. Bonds5

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

3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid (PubChem CID 105372416) 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-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
PubChem CID105372416
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(F)cc1CN1CCCCC1CCC(=O)O
InChIInChI=1S/C16H22FNO2/c1-12-5-6-14(17)10-13(12)11-18-9-3-2-4-15(18)7-8-16(19)20/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,20)
InChIKeyJSOBYVKEARWHMQ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 104792731
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
4-[2-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]ethyl]morpholine
CID 56895170
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
N-[[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]methyl]-2-methylpropan-1-amine
CID 105371975
3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 102845006
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216318
1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 79559683
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 107701806
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216991

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid (CID 105372416) is 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid is Cc1ccc(F)cc1CN1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
The InChIKey is JSOBYVKEARWHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12-5-6-14(17)10-13(12)11-18-9-3-2-4-15(18)7-8-16(19)20/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid has a molecular weight of 279.35 g/mol, XLogP of 3.35, 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-2-yl]propanoic acid is sourced from PubChem (CID 105372416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).