2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid

C17H24BrNO2 — CID 83199158

IUPAC2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(c1ccc(Br)cc1)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C17H24BrNO2/c1-12(13-6-8-15(18)9-7-13)19-10-4-5-14(11-19)17(2,3)16(20)21/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyZCENZZFBCDFTGD-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.33
Rot. Bonds4

About 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83199158) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83199158
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(c1ccc(Br)cc1)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C17H24BrNO2/c1-12(13-6-8-15(18)9-7-13)19-10-4-5-14(11-19)17(2,3)16(20)21/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyZCENZZFBCDFTGD-UHFFFAOYSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid (CID 83199158) is 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid is CC(c1ccc(Br)cc1)N1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is ZCENZZFBCDFTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12(13-6-8-15(18)9-7-13)19-10-4-5-14(11-19)17(2,3)16(20)21/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 354.29 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83199158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).