2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid

C13H16BrNO2 — CID 117480207

IUPAC2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(N2CCCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-11-8-10(9-13(16)17)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyWPCDAFBUOGBFGY-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.07
Rot. Bonds3

About 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid

2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid (PubChem CID 117480207) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid
PubChem CID117480207
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(N2CCCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-11-8-10(9-13(16)17)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyWPCDAFBUOGBFGY-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
CID 117453199
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 117480206
1-(3-bromo-4-morpholin-4-ylphenyl)propan-2-one
CID 117480032
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-methylpropan-2-amine
CID 117478728
2-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 117455100
3-(3-chloro-4-piperidin-1-ylphenyl)propanoic acid
CID 117423057
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
2-[3-chloro-4-(3-hydroxypiperidin-1-yl)phenyl]acetic acid
CID 154114926
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid?
The IUPAC name of 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid (CID 117480207) is 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid is O=C(O)Cc1ccc(N2CCCCC2)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid?
The InChIKey is WPCDAFBUOGBFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-8-10(9-13(16)17)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid?
2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid has a molecular weight of 298.18 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid is sourced from PubChem (CID 117480207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).