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

C15H17BrClNO3 — CID 107997829

IUPAC3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H17BrClNO3/c16-12-9-10(4-6-13(12)17)15(21)18-8-2-1-3-11(18)5-7-14(19)20/h4,6,9,11H,1-3,5,7-8H2,(H,19,20)
InChIKeyJUMLTQPKNAVRHG-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.96
Rot. Bonds4

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

3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid (PubChem CID 107997829) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
PubChem CID107997829
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H17BrClNO3/c16-12-9-10(4-6-13(12)17)15(21)18-8-2-1-3-11(18)5-7-14(19)20/h4,6,9,11H,1-3,5,7-8H2,(H,19,20)
InChIKeyJUMLTQPKNAVRHG-UHFFFAOYSA-N
XLogP3.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.96
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-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 103841917
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643
3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120536867
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217106

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid (CID 107997829) is 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid?
The InChIKey is JUMLTQPKNAVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c16-12-9-10(4-6-13(12)17)15(21)18-8-2-1-3-11(18)5-7-14(19)20/h4,6,9,11H,1-3,5,7-8H2,(H,19,20).
What are the key properties of 3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid?
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid has a molecular weight of 374.66 g/mol, XLogP of 3.96, 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-chlorobenzoyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 107997829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).