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

C15H17BrClNO3 — CID 107986609

IUPAC3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H17BrClNO3/c16-13-9-11(17)2-3-12(13)15(21)18-7-5-10(6-8-18)1-4-14(19)20/h2-3,9-10H,1,4-8H2,(H,19,20)
InChIKeyUZRCQZOGUXEJMH-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.82
Rot. Bonds4

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

3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid (PubChem CID 107986609) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid
PubChem CID107986609
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H17BrClNO3/c16-13-9-11(17)2-3-12(13)15(21)18-7-5-10(6-8-18)1-4-14(19)20/h2-3,9-10H,1,4-8H2,(H,19,20)
InChIKeyUZRCQZOGUXEJMH-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
(2-bromo-4-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 103887574
3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
CID 82877917
3-[1-(2,4-dihydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62218166
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
1-(2-bromo-4-chlorobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107992513
3-[1-(2-hydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62216443
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644
(3-aminoazetidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 107990480
3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 81265149
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid (CID 107986609) is 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)c2ccc(Cl)cc2Br)CC1.
What is the InChIKey of 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid?
The InChIKey is UZRCQZOGUXEJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c16-13-9-11(17)2-3-12(13)15(21)18-7-5-10(6-8-18)1-4-14(19)20/h2-3,9-10H,1,4-8H2,(H,19,20).
What are the key properties of 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid?
3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid has a molecular weight of 374.66 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 107986609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).