2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid

C16H22BrNO3 — CID 65065763

IUPAC2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid
SMILESCCC(c1ccc(Br)cc1)N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C16H22BrNO3/c1-2-15(12-3-5-13(17)6-4-12)18-9-7-14(8-10-18)21-11-16(19)20/h3-6,14-15H,2,7-11H2,1H3,(H,19,20)
InChIKeyNOTJENBDJOJJDC-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.47
Rot. Bonds6

About 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid

2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid (PubChem CID 65065763) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid
PubChem CID65065763
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid
SMILESCCC(c1ccc(Br)cc1)N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C16H22BrNO3/c1-2-15(12-3-5-13(17)6-4-12)18-9-7-14(8-10-18)21-11-16(19)20/h3-6,14-15H,2,7-11H2,1H3,(H,19,20)
InChIKeyNOTJENBDJOJJDC-UHFFFAOYSA-N
XLogP3.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid (CID 65065763) is 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid is CCC(c1ccc(Br)cc1)N1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is NOTJENBDJOJJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-2-15(12-3-5-13(17)6-4-12)18-9-7-14(8-10-18)21-11-16(19)20/h3-6,14-15H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid?
2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 356.26 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 65065763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).