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

C11H16N2O4 — CID 54867615

IUPAC(E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCC(=O)N1CCCC1
InChIInChI=1S/C11H16N2O4/c14-9(3-4-11(16)17)12-6-5-10(15)13-7-1-2-8-13/h3-4H,1-2,5-8H2,(H,12,14)(H,16,17)/b4-3+
InChIKeyKNTSEUWWKDWWCU-ONEGZZNKSA-N
MW240.26 g/mol
LogP-0.24
Rot. Bonds5

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

(E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid (PubChem CID 54867615) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid
PubChem CID54867615
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCC(=O)N1CCCC1
InChIInChI=1S/C11H16N2O4/c14-9(3-4-11(16)17)12-6-5-10(15)13-7-1-2-8-13/h3-4H,1-2,5-8H2,(H,12,14)(H,16,17)/b4-3+
InChIKeyKNTSEUWWKDWWCU-ONEGZZNKSA-N
XLogP-0.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 61251523
3-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)but-2-enamide
CID 102603683
(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid
CID 103263421
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674
N-(3-oxo-3-piperidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 115583806
3-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 113411593
(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
(E)-3-(4-tert-butylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 134001701
7-oxo-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]heptanoic acid
CID 166263523
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
2-amino-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 83620523
2-methoxy-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 115581606

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid (CID 54867615) is (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid is O=C(O)/C=C/C(=O)NCCC(=O)N1CCCC1.
What is the InChIKey of (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid?
The InChIKey is KNTSEUWWKDWWCU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H16N2O4/c14-9(3-4-11(16)17)12-6-5-10(15)13-7-1-2-8-13/h3-4H,1-2,5-8H2,(H,12,14)(H,16,17)/b4-3+.
What are the key properties of (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoic acid is sourced from PubChem (CID 54867615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).