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

C15H17BrN2O3 — CID 82785719

IUPAC3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid
SMILESN#Cc1ccc(N2CCC(OCCC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H17BrN2O3/c16-13-9-11(10-17)1-2-14(13)18-6-3-12(4-7-18)21-8-5-15(19)20/h1-2,9,12H,3-8H2,(H,19,20)
InChIKeyZMSITZMCMGKBOK-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.78
Rot. Bonds5

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

3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 82785719) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid
PubChem CID82785719
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid
SMILESN#Cc1ccc(N2CCC(OCCC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H17BrN2O3/c16-13-9-11(10-17)1-2-14(13)18-6-3-12(4-7-18)21-8-5-15(19)20/h1-2,9,12H,3-8H2,(H,19,20)
InChIKeyZMSITZMCMGKBOK-UHFFFAOYSA-N
XLogP2.78
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid (CID 82785719) is 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid is N#Cc1ccc(N2CCC(OCCC(=O)O)CC2)c(Br)c1.
What is the InChIKey of 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is ZMSITZMCMGKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c16-13-9-11(10-17)1-2-14(13)18-6-3-12(4-7-18)21-8-5-15(19)20/h1-2,9,12H,3-8H2,(H,19,20).
What are the key properties of 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 353.22 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 82785719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).