2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

C16H21F2NO2 — CID 83200099

IUPAC2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-16(2,15(20)21)12-4-3-7-19(10-12)9-11-8-13(17)5-6-14(11)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,20,21)
InChIKeyFYKPRMPIASCKLI-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.29
Rot. Bonds4

About 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83200099) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83200099
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-16(2,15(20)21)12-4-3-7-19(10-12)9-11-8-13(17)5-6-14(11)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,20,21)
InChIKeyFYKPRMPIASCKLI-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 114489126
3-chloro-1-[(2,5-difluorophenyl)methyl]piperidine
CID 63386784
2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199311
1-[(2,5-difluorophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119918436
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]ethanone
CID 63846321
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (CID 83200099) is 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(Cc2cc(F)ccc2F)C1.
What is the InChIKey of 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is FYKPRMPIASCKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-16(2,15(20)21)12-4-3-7-19(10-12)9-11-8-13(17)5-6-14(11)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 297.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83200099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).