methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate

C13H14Br2N2O3 — CID 103908088

IUPACmethyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C13H14Br2N2O3/c1-20-13(19)17-4-2-16(3-5-17)12(18)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3
InChIKeyPEWZSFZQSOPZFN-UHFFFAOYSA-N
MW406.07 g/mol
LogP2.74
Rot. Bonds1

About methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate

methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate (PubChem CID 103908088) has the molecular formula C13H14Br2N2O3 and a molecular weight of 406.07 g/mol. Its IUPAC name is methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
PubChem CID103908088
Molecular FormulaC13H14Br2N2O3
Molecular Weight406.07 g/mol
Exact Mass403.94
IUPAC Namemethyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C13H14Br2N2O3/c1-20-13(19)17-4-2-16(3-5-17)12(18)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3
InChIKeyPEWZSFZQSOPZFN-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dibromobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103907498
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 103908954
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
CID 103882580
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
4-(3,5-dibromobenzoyl)piperazine-1-sulfonamide
CID 103908474
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 107971361
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 79964024
aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate (CID 103908088) is methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate?
The InChIKey is PEWZSFZQSOPZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O3/c1-20-13(19)17-4-2-16(3-5-17)12(18)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3.
What are the key properties of methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate?
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate has a molecular weight of 406.07 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 103908088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).