2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid

C15H18BrNO3 — CID 81470540

IUPAC2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCCCC2CC(=O)O)cc1Br
InChIInChI=1S/C15H18BrNO3/c1-10-5-6-11(8-13(10)16)15(20)17-7-3-2-4-12(17)9-14(18)19/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyAYTOYIJPLGKXDK-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.23
Rot. Bonds3

About 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid

2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid (PubChem CID 81470540) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
PubChem CID81470540
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCCCC2CC(=O)O)cc1Br
InChIInChI=1S/C15H18BrNO3/c1-10-5-6-11(8-13(10)16)15(20)17-7-3-2-4-12(17)9-14(18)19/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyAYTOYIJPLGKXDK-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
2-[1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]acetic acid
CID 54899855
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
CID 93437286

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid (CID 81470540) is 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid is Cc1ccc(C(=O)N2CCCCC2CC(=O)O)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid?
The InChIKey is AYTOYIJPLGKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-5-6-11(8-13(10)16)15(20)17-7-3-2-4-12(17)9-14(18)19/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid?
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid has a molecular weight of 340.22 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 81470540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).