methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate

C10H17BrN2O3 — CID 81098657

IUPACmethyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
SMILESCOC(=O)C(Br)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C10H17BrN2O3/c1-8(14)13-5-3-12(4-6-13)7-9(11)10(15)16-2/h9H,3-7H2,1-2H3
InChIKeyZWXNKLFZEIZWJD-UHFFFAOYSA-N
MW293.16 g/mol
LogP0.09
Rot. Bonds3

About methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate

methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate (PubChem CID 81098657) has the molecular formula C10H17BrN2O3 and a molecular weight of 293.16 g/mol. Its IUPAC name is methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
PubChem CID81098657
Molecular FormulaC10H17BrN2O3
Molecular Weight293.16 g/mol
Exact Mass292.04
IUPAC Namemethyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
SMILESCOC(=O)C(Br)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C10H17BrN2O3/c1-8(14)13-5-3-12(4-6-13)7-9(11)10(15)16-2/h9H,3-7H2,1-2H3
InChIKeyZWXNKLFZEIZWJD-UHFFFAOYSA-N
XLogP0.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate?
The IUPAC name of methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate (CID 81098657) is methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate.
What is the SMILES notation for methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate?
The canonical SMILES for methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate is COC(=O)C(Br)CN1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate?
The InChIKey is ZWXNKLFZEIZWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O3/c1-8(14)13-5-3-12(4-6-13)7-9(11)10(15)16-2/h9H,3-7H2,1-2H3.
What are the key properties of methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate?
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate has a molecular weight of 293.16 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate is sourced from PubChem (CID 81098657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).