4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H20N2O4 — CID 76991376

IUPAC4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCC1C(=O)N(C)C
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)11(16)15-7-5-6-10(15)12(17)14(3)4/h10H,5-7H2,1-4H3,(H,18,19)
InChIKeyQGXIYSYYCNWUPV-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.49
Rot. Bonds3

About 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991376) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991376
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCC1C(=O)N(C)C
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)11(16)15-7-5-6-10(15)12(17)14(3)4/h10H,5-7H2,1-4H3,(H,18,19)
InChIKeyQGXIYSYYCNWUPV-UHFFFAOYSA-N
XLogP0.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.49
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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Related Compounds

2-(dimethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 89401620
4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991584
(2S)-1-[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 101411336
1-(cyclopropanecarbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60717815
1-(2,2-dimethylpropanoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60858063
ethyl 2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 60700666
1-[(2R)-2-aminopropanoyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydrochloride
CID 119275596
(2R,5S)-5-[2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylic acid
CID 102944442
(2S)-1-(cyclopropylcarbamothioyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 92534826
N,N-dimethyl-1-[2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidine-2-carboxamide
CID 78958215
N,N-dimethyl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 43579479
1-(4,5-dihydroxy-2-methylbenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 167765690

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991376) is 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCCC1C(=O)N(C)C.
What is the InChIKey of 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is QGXIYSYYCNWUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)11(16)15-7-5-6-10(15)12(17)14(3)4/h10H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).