methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate

C12H22N2O3 — CID 79896014

IUPACmethyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C12H22N2O3/c1-12(2,16)10-14-8-6-13(7-9-14)5-4-11(15)17-3/h4-5,16H,6-10H2,1-3H3
InChIKeyLJUQYAABDMWYMA-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.06
Rot. Bonds4

About methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate

methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate (PubChem CID 79896014) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate
PubChem CID79896014
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C12H22N2O3/c1-12(2,16)10-14-8-6-13(7-9-14)5-4-11(15)17-3/h4-5,16H,6-10H2,1-3H3
InChIKeyLJUQYAABDMWYMA-UHFFFAOYSA-N
XLogP0.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate (CID 79896014) is methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate is COC(=O)C=CN1CCN(CC(C)(C)O)CC1.
What is the InChIKey of methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate?
The InChIKey is LJUQYAABDMWYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,16)10-14-8-6-13(7-9-14)5-4-11(15)17-3/h4-5,16H,6-10H2,1-3H3.
What are the key properties of methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate?
methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 79896014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).