4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H19NO3 — CID 104864405

IUPAC4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCC1CCC1
InChIInChI=1S/C12H19NO3/c1-8(9(2)12(15)16)11(14)13-7-6-10-4-3-5-10/h10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAJPIRQITPXAIRE-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds5

About 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 104864405) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID104864405
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCC1CCC1
InChIInChI=1S/C12H19NO3/c1-8(9(2)12(15)16)11(14)13-7-6-10-4-3-5-10/h10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAJPIRQITPXAIRE-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 104864405) is 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCC1CCC1.
What is the InChIKey of 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is AJPIRQITPXAIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(9(2)12(15)16)11(14)13-7-6-10-4-3-5-10/h10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 104864405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).