2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid

C16H22N2O3 — CID 66750854

IUPAC2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)12-6-4-5-7-13(12)17-8-10-18(11-9-17)14(19)15(20)21/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyMURIKLAHFUXOHA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.72
Rot. Bonds1

About 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid

2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid (PubChem CID 66750854) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid
PubChem CID66750854
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)12-6-4-5-7-13(12)17-8-10-18(11-9-17)14(19)15(20)21/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyMURIKLAHFUXOHA-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid (CID 66750854) is 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid is CC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is MURIKLAHFUXOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)12-6-4-5-7-13(12)17-8-10-18(11-9-17)14(19)15(20)21/h4-7H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid?
2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 66750854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).