ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate

C13H25BrN2O2 — CID 107877613

IUPACethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(C)CCBr)CC1
InChIInChI=1S/C13H25BrN2O2/c1-3-18-13(17)16-10-8-15(9-11-16)7-5-12(2)4-6-14/h12H,3-11H2,1-2H3
InChIKeyZYPCELALHPZOSC-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.57
Rot. Bonds6

About ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate

ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate (PubChem CID 107877613) has the molecular formula C13H25BrN2O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate
PubChem CID107877613
Molecular FormulaC13H25BrN2O2
Molecular Weight321.26 g/mol
Exact Mass320.11
IUPAC Nameethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(C)CCBr)CC1
InChIInChI=1S/C13H25BrN2O2/c1-3-18-13(17)16-10-8-15(9-11-16)7-5-12(2)4-6-14/h12H,3-11H2,1-2H3
InChIKeyZYPCELALHPZOSC-UHFFFAOYSA-N
XLogP2.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.57
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-(5-bromo-3-methylpentyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate (CID 107877613) is ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(C)CCBr)CC1.
What is the InChIKey of ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate?
The InChIKey is ZYPCELALHPZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O2/c1-3-18-13(17)16-10-8-15(9-11-16)7-5-12(2)4-6-14/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate?
ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate has a molecular weight of 321.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate is sourced from PubChem (CID 107877613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).