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

C10H13NO5 — CID 77067252

IUPAC2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCOC1=O
InChIInChI=1S/C10H13NO5/c1-5(6(2)9(13)14)8(12)11-7-3-4-16-10(7)15/h7H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXZDIVAZTHGEGFJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.16
Rot. Bonds3

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

2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid (PubChem CID 77067252) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
PubChem CID77067252
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCOC1=O
InChIInChI=1S/C10H13NO5/c1-5(6(2)9(13)14)8(12)11-7-3-4-16-10(7)15/h7H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXZDIVAZTHGEGFJ-UHFFFAOYSA-N
XLogP-0.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.16
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 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid (CID 77067252) is 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1CCOC1=O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
The InChIKey is XZDIVAZTHGEGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-5(6(2)9(13)14)8(12)11-7-3-4-16-10(7)15/h7H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid is sourced from PubChem (CID 77067252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).