2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid

C14H16Br2N2O3 — CID 107971361

IUPAC2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C14H16Br2N2O3/c1-9(14(20)21)17-2-4-18(5-3-17)13(19)10-6-11(15)8-12(16)7-10/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeyHSACBMJJRCKPKJ-UHFFFAOYSA-N
MW420.10 g/mol
LogP2.44
Rot. Bonds3

About 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid

2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 107971361) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
PubChem CID107971361
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Name2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C14H16Br2N2O3/c1-9(14(20)21)17-2-4-18(5-3-17)13(19)10-6-11(15)8-12(16)7-10/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeyHSACBMJJRCKPKJ-UHFFFAOYSA-N
XLogP2.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
CID 62317426
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317604
2-[4-(3-chlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317082
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
CID 114022552
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
CID 103908088
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 124686905
2-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 62317762
4-(3,5-dibromobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103907498
1-[4-(3-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 103826408
4-(3,5-dibromobenzoyl)piperazine-1-sulfonamide
CID 103908474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid (CID 107971361) is 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is HSACBMJJRCKPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c1-9(14(20)21)17-2-4-18(5-3-17)13(19)10-6-11(15)8-12(16)7-10/h6-9H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid?
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 420.10 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 107971361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).