2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid

C14H15BrN2O3 — CID 114880179

IUPAC2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid
SMILESN#Cc1c(Br)cccc1N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C14H15BrN2O3/c15-12-2-1-3-13(11(12)8-16)17-6-4-10(5-7-17)20-9-14(18)19/h1-3,10H,4-7,9H2,(H,18,19)
InChIKeyZUNQNSVJASKBQP-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.39
Rot. Bonds4

About 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid

2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid (PubChem CID 114880179) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid
PubChem CID114880179
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid
SMILESN#Cc1c(Br)cccc1N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C14H15BrN2O3/c15-12-2-1-3-13(11(12)8-16)17-6-4-10(5-7-17)20-9-14(18)19/h1-3,10H,4-7,9H2,(H,18,19)
InChIKeyZUNQNSVJASKBQP-UHFFFAOYSA-N
XLogP2.39
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid (CID 114880179) is 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid is N#Cc1c(Br)cccc1N1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is ZUNQNSVJASKBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-12-2-1-3-13(11(12)8-16)17-6-4-10(5-7-17)20-9-14(18)19/h1-3,10H,4-7,9H2,(H,18,19).
What are the key properties of 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid?
2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 339.19 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 114880179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).