(E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid

C12H20N2O3 — CID 55236527

IUPAC(E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN(C)CC(=O)N1CCCC1
InChIInChI=1S/C12H20N2O3/c1-10(7-12(16)17)8-13(2)9-11(15)14-5-3-4-6-14/h7H,3-6,8-9H2,1-2H3,(H,16,17)/b10-7+
InChIKeyQPBWFZWVSBRTNU-JXMROGBWSA-N
MW240.30 g/mol
LogP0.57
Rot. Bonds5

About (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid

(E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid (PubChem CID 55236527) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid
PubChem CID55236527
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN(C)CC(=O)N1CCCC1
InChIInChI=1S/C12H20N2O3/c1-10(7-12(16)17)8-13(2)9-11(15)14-5-3-4-6-14/h7H,3-6,8-9H2,1-2H3,(H,16,17)/b10-7+
InChIKeyQPBWFZWVSBRTNU-JXMROGBWSA-N
XLogP0.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.57
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)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid (CID 55236527) is (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid is C/C(=C\C(=O)O)CN(C)CC(=O)N1CCCC1.
What is the InChIKey of (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid?
The InChIKey is QPBWFZWVSBRTNU-JXMROGBWSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-10(7-12(16)17)8-13(2)9-11(15)14-5-3-4-6-14/h7H,3-6,8-9H2,1-2H3,(H,16,17)/b10-7+.
What are the key properties of (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid?
(E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid is sourced from PubChem (CID 55236527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).