methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate

C11H18N2O3 — CID 103263221

IUPACmethyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCC(=O)N1CCCC1
InChIInChI=1S/C11H18N2O3/c1-16-11(15)5-7-12-6-4-10(14)13-8-2-3-9-13/h5,7,12H,2-4,6,8-9H2,1H3/b7-5+
InChIKeyUZRDMGWPLCWJPY-FNORWQNLSA-N
MW226.28 g/mol
LogP0.28
Rot. Bonds5

About methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate

methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate (PubChem CID 103263221) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate
PubChem CID103263221
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCC(=O)N1CCCC1
InChIInChI=1S/C11H18N2O3/c1-16-11(15)5-7-12-6-4-10(14)13-8-2-3-9-13/h5,7,12H,2-4,6,8-9H2,1H3/b7-5+
InChIKeyUZRDMGWPLCWJPY-FNORWQNLSA-N
XLogP0.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.28
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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Related Compounds

(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid
CID 103263421
methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate
CID 103266972
2-methoxy-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 115581606
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate
CID 103239678
methyl 2-hydroxy-2-methyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 104645030
3-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)but-2-enamide
CID 102603683
(E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid
CID 54867615
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
3-[(2-methoxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 103463484
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate (CID 103263221) is methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate is COC(=O)/C=C/NCCC(=O)N1CCCC1.
What is the InChIKey of methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate?
The InChIKey is UZRDMGWPLCWJPY-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-16-11(15)5-7-12-6-4-10(14)13-8-2-3-9-13/h5,7,12H,2-4,6,8-9H2,1H3/b7-5+.
What are the key properties of methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate?
methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate has a molecular weight of 226.28 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate is sourced from PubChem (CID 103263221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).