methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate

C11H21BrN2O2 — CID 81100376

IUPACmethyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCN(C(C)C)CC1
InChIInChI=1S/C11H21BrN2O2/c1-9(2)14-6-4-13(5-7-14)8-10(12)11(15)16-3/h9-10H,4-8H2,1-3H3
InChIKeyYKBQVNXQESLLBV-UHFFFAOYSA-N
MW293.20 g/mol
LogP0.95
Rot. Bonds4

About methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate

methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate (PubChem CID 81100376) has the molecular formula C11H21BrN2O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate
PubChem CID81100376
Molecular FormulaC11H21BrN2O2
Molecular Weight293.20 g/mol
Exact Mass292.08
IUPAC Namemethyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCN(C(C)C)CC1
InChIInChI=1S/C11H21BrN2O2/c1-9(2)14-6-4-13(5-7-14)8-10(12)11(15)16-3/h9-10H,4-8H2,1-3H3
InChIKeyYKBQVNXQESLLBV-UHFFFAOYSA-N
XLogP0.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate
CID 81100700
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239
methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 81099789
methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
CID 81100552
methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate
CID 81100689
methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
CID 81091395
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456
N-[(2S)-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]acetamide
CID 163271287
methyl 2-bromo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 81100758
methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate
CID 106318980

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate (CID 81100376) is methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate is COC(=O)C(Br)CN1CCN(C(C)C)CC1.
What is the InChIKey of methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate?
The InChIKey is YKBQVNXQESLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O2/c1-9(2)14-6-4-13(5-7-14)8-10(12)11(15)16-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate?
methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate has a molecular weight of 293.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate is sourced from PubChem (CID 81100376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).