1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid

C16H21F2NO2 — CID 104599257

IUPAC1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
SMILESCc1cc(F)c(C(C)N2CCCCC2(C)C(=O)O)cc1F
InChIInChI=1S/C16H21F2NO2/c1-10-8-14(18)12(9-13(10)17)11(2)19-7-5-4-6-16(19,3)15(20)21/h8-9,11H,4-7H2,1-3H3,(H,20,21)
InChIKeyCZGLTHNTHSHHRU-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.66
Rot. Bonds3

About 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid

1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104599257) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104599257
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
SMILESCc1cc(F)c(C(C)N2CCCCC2(C)C(=O)O)cc1F
InChIInChI=1S/C16H21F2NO2/c1-10-8-14(18)12(9-13(10)17)11(2)19-7-5-4-6-16(19,3)15(20)21/h8-9,11H,4-7H2,1-3H3,(H,20,21)
InChIKeyCZGLTHNTHSHHRU-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599079
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071230
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123
1-[1-(2-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071323
1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599037
2-methyl-1-(1-pyridin-4-ylethyl)pyrrolidine-2-carboxylic acid
CID 65070819
1-[1-(3-chlorophenyl)propyl]-2-methylpiperidine-2-carboxylic acid
CID 104599302
2-methyl-1-(5-methylhexan-2-yl)piperidine-2-carboxylic acid
CID 104599300
1-[1-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071128
2-methyl-1-(1-phenylbutyl)piperidine-2-carboxylic acid
CID 104599033
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-2-methylpiperidine-2-carboxylic acid
CID 113431131

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid (CID 104599257) is 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid is Cc1cc(F)c(C(C)N2CCCCC2(C)C(=O)O)cc1F.
What is the InChIKey of 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is CZGLTHNTHSHHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-10-8-14(18)12(9-13(10)17)11(2)19-7-5-4-6-16(19,3)15(20)21/h8-9,11H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104599257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).