methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate

C13H22N2O3 — CID 103728189

IUPACmethyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCCC(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c1-11(13(17)18-2)5-7-14-8-6-12(16)15-9-3-4-10-15/h5,14H,3-4,6-10H2,1-2H3
InChIKeyJWEMRAXAABSAEB-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.71
Rot. Bonds6

About methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate

methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate (PubChem CID 103728189) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate
PubChem CID103728189
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCCC(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c1-11(13(17)18-2)5-7-14-8-6-12(16)15-9-3-4-10-15/h5,14H,3-4,6-10H2,1-2H3
InChIKeyJWEMRAXAABSAEB-UHFFFAOYSA-N
XLogP0.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate (CID 103728189) is methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate is COC(=O)C(C)=CCNCCC(=O)N1CCCC1.
What is the InChIKey of methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate?
The InChIKey is JWEMRAXAABSAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-11(13(17)18-2)5-7-14-8-6-12(16)15-9-3-4-10-15/h5,14H,3-4,6-10H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate?
methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate is sourced from PubChem (CID 103728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).