4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one

C13H22N2O3 — CID 68811246

IUPAC4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one
SMILESC=C(CCN(C)C)C(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C7H13NO2.C6H9NO/c1-6(7(9)10)4-5-8(2)3;1-2-7-5-3-4-6(7)8/h1,4-5H2,2-3H3,(H,9,10);2H,1,3-5H2
InChIKeyXJCMIOJDIHJPGP-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.33
Rot. Bonds5

About 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one

4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one (PubChem CID 68811246) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one
PubChem CID68811246
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one
SMILESC=C(CCN(C)C)C(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C7H13NO2.C6H9NO/c1-6(7(9)10)4-5-8(2)3;1-2-7-5-3-4-6(7)8/h1,4-5H2,2-3H3,(H,9,10);2H,1,3-5H2
InChIKeyXJCMIOJDIHJPGP-UHFFFAOYSA-N
XLogP1.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
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 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one?
The IUPAC name of 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one (CID 68811246) is 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one?
The canonical SMILES for 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one is C=C(CCN(C)C)C(=O)O.C=CN1CCCC1=O.
What is the InChIKey of 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one?
The InChIKey is XJCMIOJDIHJPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C6H9NO/c1-6(7(9)10)4-5-8(2)3;1-2-7-5-3-4-6(7)8/h1,4-5H2,2-3H3,(H,9,10);2H,1,3-5H2.
What are the key properties of 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one?
4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methylidenebutanoic acid;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 68811246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).