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

C15H17BrN2O2 — CID 114880128

IUPAC3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid
SMILESN#Cc1c(Br)cccc1N1CCCCC1CCC(=O)O
InChIInChI=1S/C15H17BrN2O2/c16-13-5-3-6-14(12(13)10-17)18-9-2-1-4-11(18)7-8-15(19)20/h3,5-6,11H,1-2,4,7-9H2,(H,19,20)
InChIKeyWPMLETZFDOMOQP-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.54
Rot. Bonds4

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

3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid (PubChem CID 114880128) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid
PubChem CID114880128
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid
SMILESN#Cc1c(Br)cccc1N1CCCCC1CCC(=O)O
InChIInChI=1S/C15H17BrN2O2/c16-13-5-3-6-14(12(13)10-17)18-9-2-1-4-11(18)7-8-15(19)20/h3,5-6,11H,1-2,4,7-9H2,(H,19,20)
InChIKeyWPMLETZFDOMOQP-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid
CID 81050038
3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid
CID 63674267
3-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxypropanoic acid
CID 114880180
2-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxyacetic acid
CID 114880179
3-(1-phenylpyrrolidin-2-yl)propanoic acid
CID 117028652
2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
CID 114880101
2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
CID 114883001
3-[1-(4-fluorophenyl)piperidin-2-yl]propanoic acid
CID 117028139
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile
CID 114880867
2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid
CID 122062256
1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114880026
3-[1-(4-carbamoylphenyl)piperidin-2-yl]propanoic acid
CID 62216139

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid (CID 114880128) is 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid is N#Cc1c(Br)cccc1N1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid?
The InChIKey is WPMLETZFDOMOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-13-5-3-6-14(12(13)10-17)18-9-2-1-4-11(18)7-8-15(19)20/h3,5-6,11H,1-2,4,7-9H2,(H,19,20).
What are the key properties of 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid?
3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 114880128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).