(Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid

C8H9NO5 — CID 59891093

IUPAC(Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NC1CCOC1=O
InChIInChI=1S/C8H9NO5/c10-6(1-2-7(11)12)9-5-3-4-14-8(5)13/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/b2-1-
InChIKeyWFQDSMLYZCUIEB-UPHRSURJSA-N
MW199.16 g/mol
LogP-0.94
Rot. Bonds3

About (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid

(Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid (PubChem CID 59891093) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
PubChem CID59891093
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NC1CCOC1=O
InChIInChI=1S/C8H9NO5/c10-6(1-2-7(11)12)9-5-3-4-14-8(5)13/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/b2-1-
InChIKeyWFQDSMLYZCUIEB-UPHRSURJSA-N
XLogP-0.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid (CID 59891093) is (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid is O=C(O)/C=C\C(=O)NC1CCOC1=O.
What is the InChIKey of (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
The InChIKey is WFQDSMLYZCUIEB-UPHRSURJSA-N. The full InChI is InChI=1S/C8H9NO5/c10-6(1-2-7(11)12)9-5-3-4-14-8(5)13/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/b2-1-.
What are the key properties of (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
(Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid has a molecular weight of 199.16 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid is sourced from PubChem (CID 59891093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).