methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate

C10H17BrN2O3 — CID 62854183

IUPACmethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate
SMILESCCC(Br)C(=O)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C10H17BrN2O3/c1-3-8(11)9(14)12-4-6-13(7-5-12)10(15)16-2/h8H,3-7H2,1-2H3
InChIKeyKQSNZBSESABQOW-UHFFFAOYSA-N
MW293.16 g/mol
LogP1.07
Rot. Bonds2

About methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate

methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate (PubChem CID 62854183) has the molecular formula C10H17BrN2O3 and a molecular weight of 293.16 g/mol. Its IUPAC name is methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate
PubChem CID62854183
Molecular FormulaC10H17BrN2O3
Molecular Weight293.16 g/mol
Exact Mass292.04
IUPAC Namemethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate
SMILESCCC(Br)C(=O)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C10H17BrN2O3/c1-3-8(11)9(14)12-4-6-13(7-5-12)10(15)16-2/h8H,3-7H2,1-2H3
InChIKeyKQSNZBSESABQOW-UHFFFAOYSA-N
XLogP1.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate (CID 62854183) is methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate is CCC(Br)C(=O)N1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
The InChIKey is KQSNZBSESABQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O3/c1-3-8(11)9(14)12-4-6-13(7-5-12)10(15)16-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate has a molecular weight of 293.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 62854183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).