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

C16H21Cl2NO2 — CID 83199311

IUPAC2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,15(20)21)12-4-3-5-19(10-12)9-11-6-13(17)8-14(18)7-11/h6-8,12H,3-5,9-10H2,1-2H3,(H,20,21)
InChIKeyFMBZFHNAACPOMC-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.32
Rot. Bonds4

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

2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83199311) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83199311
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,15(20)21)12-4-3-5-19(10-12)9-11-6-13(17)8-14(18)7-11/h6-8,12H,3-5,9-10H2,1-2H3,(H,20,21)
InChIKeyFMBZFHNAACPOMC-UHFFFAOYSA-N
XLogP4.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
2-methyl-2-[1-(1,2-oxazol-4-ylmethyl)piperidin-3-yl]propanoic acid
CID 83197303
2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83200099
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 114489126
2-amino-2-(1-benzylpiperidin-3-yl)propanoic acid
CID 82624230
2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
2-[1-(2-fluoroethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197467
2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 83199001
N-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54794583
2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83200227
2-methyl-2-[1-(2-methylidenebutyl)piperidin-3-yl]propanoic acid
CID 83198145

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (CID 83199311) is 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(Cc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is FMBZFHNAACPOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-16(2,15(20)21)12-4-3-5-19(10-12)9-11-6-13(17)8-14(18)7-11/h6-8,12H,3-5,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 330.25 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83199311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).