2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde

C11H20N2O3 — CID 174763748

IUPAC2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde
SMILESCC(C)(C)N1CCN(CO)CC1C(=O)C=O
InChIInChI=1S/C11H20N2O3/c1-11(2,3)13-5-4-12(8-15)6-9(13)10(16)7-14/h7,9,15H,4-6,8H2,1-3H3
InChIKeyOMSJODYYCNQKSD-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.51
Rot. Bonds3

About 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde

2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde (PubChem CID 174763748) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde
PubChem CID174763748
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde
SMILESCC(C)(C)N1CCN(CO)CC1C(=O)C=O
InChIInChI=1S/C11H20N2O3/c1-11(2,3)13-5-4-12(8-15)6-9(13)10(16)7-14/h7,9,15H,4-6,8H2,1-3H3
InChIKeyOMSJODYYCNQKSD-UHFFFAOYSA-N
XLogP-0.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde (CID 174763748) is 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde is CC(C)(C)N1CCN(CO)CC1C(=O)C=O.
What is the InChIKey of 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde?
The InChIKey is OMSJODYYCNQKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)13-5-4-12(8-15)6-9(13)10(16)7-14/h7,9,15H,4-6,8H2,1-3H3.
What are the key properties of 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde?
2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde has a molecular weight of 228.29 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174763748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).