2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one

C12H20N2O3 — CID 69224143

IUPAC2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CC(C)C(=CN)C(=O)O
InChIInChI=1S/C6H11NO2.C6H9NO/c1-4(2)5(3-7)6(8)9;1-2-7-5-3-4-6(7)8/h3-4H,7H2,1-2H3,(H,8,9);2H,1,3-5H2
InChIKeyHZYOPCLAPZPZPW-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.32
Rot. Bonds3

About 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one

2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one (PubChem CID 69224143) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one
PubChem CID69224143
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CC(C)C(=CN)C(=O)O
InChIInChI=1S/C6H11NO2.C6H9NO/c1-4(2)5(3-7)6(8)9;1-2-7-5-3-4-6(7)8/h3-4H,7H2,1-2H3,(H,8,9);2H,1,3-5H2
InChIKeyHZYOPCLAPZPZPW-UHFFFAOYSA-N
XLogP1.32
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one?
The IUPAC name of 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one (CID 69224143) is 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one?
The canonical SMILES for 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one is C=CN1CCCC1=O.CC(C)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one?
The InChIKey is HZYOPCLAPZPZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C6H9NO/c1-4(2)5(3-7)6(8)9;1-2-7-5-3-4-6(7)8/h3-4H,7H2,1-2H3,(H,8,9);2H,1,3-5H2.
What are the key properties of 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one?
2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one has a molecular weight of 240.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-methylbutanoic acid;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 69224143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).