methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate

C10H19BrN2O3 — CID 81100700

IUPACmethyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(CCO)CC1
InChIInChI=1S/C10H19BrN2O3/c1-16-10(15)9(11)8-13-4-2-12(3-5-13)6-7-14/h9,14H,2-8H2,1H3
InChIKeyUFOKRQPJGRACRA-UHFFFAOYSA-N
MW295.18 g/mol
LogP-0.47
Rot. Bonds5

About methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate

methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate (PubChem CID 81100700) has the molecular formula C10H19BrN2O3 and a molecular weight of 295.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate
PubChem CID81100700
Molecular FormulaC10H19BrN2O3
Molecular Weight295.18 g/mol
Exact Mass294.06
IUPAC Namemethyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(CCO)CC1
InChIInChI=1S/C10H19BrN2O3/c1-16-10(15)9(11)8-13-4-2-12(3-5-13)6-7-14/h9,14H,2-8H2,1H3
InChIKeyUFOKRQPJGRACRA-UHFFFAOYSA-N
XLogP-0.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propan-2-ylpiperazin-1-yl)propanoate
CID 81100376
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;methyl hydrogen carbonate
CID 67621651
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethanol
CID 66222329
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
2-amino-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoic acid
CID 65442051
3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxypropan-1-one
CID 106111291

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate (CID 81100700) is methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate is COC(=O)C(Br)CN1CCN(CCO)CC1.
What is the InChIKey of methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate?
The InChIKey is UFOKRQPJGRACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O3/c1-16-10(15)9(11)8-13-4-2-12(3-5-13)6-7-14/h9,14H,2-8H2,1H3.
What are the key properties of methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate?
methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate has a molecular weight of 295.18 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 81100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).