4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid

C11H17NO3 — CID 79357904

IUPAC4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid
SMILESCC1(C)C(NC(=O)C=CC(=O)O)C1(C)C
InChIInChI=1S/C11H17NO3/c1-10(2)9(11(10,3)4)12-7(13)5-6-8(14)15/h5-6,9H,1-4H3,(H,12,13)(H,14,15)
InChIKeyPEHOSFIMINQOLU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.18
Rot. Bonds3

About 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid

4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid (PubChem CID 79357904) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid
PubChem CID79357904
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid
SMILESCC1(C)C(NC(=O)C=CC(=O)O)C1(C)C
InChIInChI=1S/C11H17NO3/c1-10(2)9(11(10,3)4)12-7(13)5-6-8(14)15/h5-6,9H,1-4H3,(H,12,13)(H,14,15)
InChIKeyPEHOSFIMINQOLU-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid (CID 79357904) is 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid is CC1(C)C(NC(=O)C=CC(=O)O)C1(C)C.
What is the InChIKey of 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid?
The InChIKey is PEHOSFIMINQOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2)9(11(10,3)4)12-7(13)5-6-8(14)15/h5-6,9H,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid?
4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid is sourced from PubChem (CID 79357904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).