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

C15H18BrNO3 — CID 81360577

IUPAC2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1Br
InChIInChI=1S/C15H18BrNO3/c1-10-2-3-12(9-13(10)16)15(20)17-6-4-11(5-7-17)8-14(18)19/h2-3,9,11H,4-8H2,1H3,(H,18,19)
InChIKeyDQGSGQUHMSUPJN-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.08
Rot. Bonds3

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

2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid (PubChem CID 81360577) 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-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
PubChem CID81360577
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1Br
InChIInChI=1S/C15H18BrNO3/c1-10-2-3-12(9-13(10)16)15(20)17-6-4-11(5-7-17)8-14(18)19/h2-3,9,11H,4-8H2,1H3,(H,18,19)
InChIKeyDQGSGQUHMSUPJN-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 81476430
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
(3-bromo-4-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563275
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 79614725
2-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]acetic acid
CID 120684670
1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 81476577
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615240
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
CID 81469486

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid (CID 81360577) is 2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid is Cc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is DQGSGQUHMSUPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-2-3-12(9-13(10)16)15(20)17-6-4-11(5-7-17)8-14(18)19/h2-3,9,11H,4-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid?
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 340.22 g/mol, XLogP of 3.08, 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-4-yl]acetic acid is sourced from PubChem (CID 81360577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).