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

C11H19BrN2O3 — CID 62856120

IUPACethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(Br)CC)CC1
InChIInChI=1S/C11H19BrN2O3/c1-3-9(12)10(15)13-5-7-14(8-6-13)11(16)17-4-2/h9H,3-8H2,1-2H3
InChIKeyQTLCPYJZHDADRV-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.46
Rot. Bonds3

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

ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate (PubChem CID 62856120) has the molecular formula C11H19BrN2O3 and a molecular weight of 307.19 g/mol. Its IUPAC name is ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate
PubChem CID62856120
Molecular FormulaC11H19BrN2O3
Molecular Weight307.19 g/mol
Exact Mass306.06
IUPAC Nameethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(Br)CC)CC1
InChIInChI=1S/C11H19BrN2O3/c1-3-9(12)10(15)13-5-7-14(8-6-13)11(16)17-4-2/h9H,3-8H2,1-2H3
InChIKeyQTLCPYJZHDADRV-UHFFFAOYSA-N
XLogP1.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.46
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 ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate (CID 62856120) is ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(Br)CC)CC1.
What is the InChIKey of ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
The InChIKey is QTLCPYJZHDADRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O3/c1-3-9(12)10(15)13-5-7-14(8-6-13)11(16)17-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate?
ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate has a molecular weight of 307.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 62856120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).