2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid

C16H20BrNO3 — CID 120515553

IUPAC2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
SMILESCc1cc(Br)ccc1CC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C16H20BrNO3/c1-11-8-14(17)3-2-13(11)10-15(19)18-6-4-12(5-7-18)9-16(20)21/h2-3,8,12H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyBKCNWJZHWCJHLI-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.01
Rot. Bonds4

About 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid

2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid (PubChem CID 120515553) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
PubChem CID120515553
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
SMILESCc1cc(Br)ccc1CC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C16H20BrNO3/c1-11-8-14(17)3-2-13(11)10-15(19)18-6-4-12(5-7-18)9-16(20)21/h2-3,8,12H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyBKCNWJZHWCJHLI-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
2-[1-[2-(2,6-dimethylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120684687
2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 110007537
2-[1-[(5-bromo-2-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79611094
2-[1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 80741468
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
CID 110008135
2-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178784

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid (CID 120515553) is 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid is Cc1cc(Br)ccc1CC(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid?
The InChIKey is BKCNWJZHWCJHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-11-8-14(17)3-2-13(11)10-15(19)18-6-4-12(5-7-18)9-16(20)21/h2-3,8,12H,4-7,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid has a molecular weight of 354.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 120515553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).