(E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

C11H16N2O4 — CID 43578414

IUPAC(E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)C1CCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O4/c1-12(2)11(17)8-4-3-7-13(8)9(14)5-6-10(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/b6-5+
InChIKeyNRPUILXZLUCTKA-AATRIKPKSA-N
MW240.26 g/mol
LogP-0.29
Rot. Bonds3

About (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 43578414) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID43578414
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)C1CCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O4/c1-12(2)11(17)8-4-3-7-13(8)9(14)5-6-10(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/b6-5+
InChIKeyNRPUILXZLUCTKA-AATRIKPKSA-N
XLogP-0.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.29
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 (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 43578414) is (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is CN(C)C(=O)C1CCCN1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is NRPUILXZLUCTKA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-12(2)11(17)8-4-3-7-13(8)9(14)5-6-10(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/b6-5+.
What are the key properties of (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43578414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).