3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid

C11H20N2O3 — CID 79896013

IUPAC3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid
SMILESCC(C)(O)CN1CCN(C=CC(=O)O)CC1
InChIInChI=1S/C11H20N2O3/c1-11(2,16)9-13-7-5-12(6-8-13)4-3-10(14)15/h3-4,16H,5-9H2,1-2H3,(H,14,15)
InChIKeyRZYPALVWGDYRQN-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.03
Rot. Bonds4

About 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid

3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid (PubChem CID 79896013) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid
PubChem CID79896013
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid
SMILESCC(C)(O)CN1CCN(C=CC(=O)O)CC1
InChIInChI=1S/C11H20N2O3/c1-11(2,16)9-13-7-5-12(6-8-13)4-3-10(14)15/h3-4,16H,5-9H2,1-2H3,(H,14,15)
InChIKeyRZYPALVWGDYRQN-UHFFFAOYSA-N
XLogP-0.03
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid (CID 79896013) is 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid is CC(C)(O)CN1CCN(C=CC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid?
The InChIKey is RZYPALVWGDYRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,16)9-13-7-5-12(6-8-13)4-3-10(14)15/h3-4,16H,5-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid?
3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 79896013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).