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

C16H20BrNO3 — CID 81458499

IUPAC3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCCC2CCC(=O)O)cc1Br
InChIInChI=1S/C16H20BrNO3/c1-11-5-6-12(10-14(11)17)16(21)18-9-3-2-4-13(18)7-8-15(19)20/h5-6,10,13H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyICHRGJARRDKFQG-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.62
Rot. Bonds4

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

3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid (PubChem CID 81458499) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
PubChem CID81458499
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCCC2CCC(=O)O)cc1Br
InChIInChI=1S/C16H20BrNO3/c1-11-5-6-12(10-14(11)17)16(21)18-9-3-2-4-13(18)7-8-15(19)20/h5-6,10,13H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyICHRGJARRDKFQG-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639
3-[(2R)-1-(1-methylbenzimidazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 164641999

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid (CID 81458499) is 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid is Cc1ccc(C(=O)N2CCCCC2CCC(=O)O)cc1Br.
What is the InChIKey of 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
The InChIKey is ICHRGJARRDKFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-11-5-6-12(10-14(11)17)16(21)18-9-3-2-4-13(18)7-8-15(19)20/h5-6,10,13H,2-4,7-9H2,1H3,(H,19,20).
What are the key properties of 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid has a molecular weight of 354.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 81458499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).