methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate

C13H18N2O4 — CID 118667804

IUPACmethyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate
SMILESC=CCN1CC(C(=O)NC/C=C/C(=O)OC)CC1=O
InChIInChI=1S/C13H18N2O4/c1-3-7-15-9-10(8-11(15)16)13(18)14-6-4-5-12(17)19-2/h3-5,10H,1,6-9H2,2H3,(H,14,18)/b5-4+
InChIKeyRYUSAADBVZCZGE-SNAWJCMRSA-N
MW266.30 g/mol
LogP-0.13
Rot. Bonds6

About methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate (PubChem CID 118667804) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate
PubChem CID118667804
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate
SMILESC=CCN1CC(C(=O)NC/C=C/C(=O)OC)CC1=O
InChIInChI=1S/C13H18N2O4/c1-3-7-15-9-10(8-11(15)16)13(18)14-6-4-5-12(17)19-2/h3-5,10H,1,6-9H2,2H3,(H,14,18)/b5-4+
InChIKeyRYUSAADBVZCZGE-SNAWJCMRSA-N
XLogP-0.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 90675751
methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
CID 129179201
methyl (Z)-4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoate
CID 130244816
methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate
CID 130244838
methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 135137858
Methyl 4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate
CID 157516181
Methyl 4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoate
CID 157760950
2-[(1-ethenyl-2-oxopyrrolidine-3-carbonyl)amino]ethyl (Z)-2-methylbut-2-enoate
CID 158590907
ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
CID 80547289
Methyl 2-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
CID 103255144
Methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate
CID 103728189
Methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
CID 103728218

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate (CID 118667804) is methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate is C=CCN1CC(C(=O)NC/C=C/C(=O)OC)CC1=O.
What is the InChIKey of methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate?
The InChIKey is RYUSAADBVZCZGE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-7-15-9-10(8-11(15)16)13(18)14-6-4-5-12(17)19-2/h3-5,10H,1,6-9H2,2H3,(H,14,18)/b5-4+.
What are the key properties of methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate has a molecular weight of 266.30 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 118667804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).