dimethyl 2-propan-2-yliminobutanedioate

C9H15NO4 — CID 7164711

IUPACdimethyl 2-propan-2-yliminobutanedioate
SMILESCOC(=O)C/C(=N\C(C)C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-6(2)10-7(9(12)14-4)5-8(11)13-3/h6H,5H2,1-4H3/b10-7+
InChIKeyAXHMXAJVARQIHN-JXMROGBWSA-N
MW201.22 g/mol
LogP0.57
Rot. Bonds4

About dimethyl 2-propan-2-yliminobutanedioate

dimethyl 2-propan-2-yliminobutanedioate (PubChem CID 7164711) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is dimethyl 2-propan-2-yliminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-propan-2-yliminobutanedioate
PubChem CID7164711
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namedimethyl 2-propan-2-yliminobutanedioate
SMILESCOC(=O)C/C(=N\C(C)C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-6(2)10-7(9(12)14-4)5-8(11)13-3/h6H,5H2,1-4H3/b10-7+
InChIKeyAXHMXAJVARQIHN-JXMROGBWSA-N
XLogP0.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dimethyl 2-propan-2-yliminobutanedioate 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 dimethyl 2-propan-2-yliminobutanedioate?
The IUPAC name of dimethyl 2-propan-2-yliminobutanedioate (CID 7164711) is dimethyl 2-propan-2-yliminobutanedioate.
What is the SMILES notation for dimethyl 2-propan-2-yliminobutanedioate?
The canonical SMILES for dimethyl 2-propan-2-yliminobutanedioate is COC(=O)C/C(=N\C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-propan-2-yliminobutanedioate?
The InChIKey is AXHMXAJVARQIHN-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2)10-7(9(12)14-4)5-8(11)13-3/h6H,5H2,1-4H3/b10-7+.
What are the key properties of dimethyl 2-propan-2-yliminobutanedioate?
dimethyl 2-propan-2-yliminobutanedioate has a molecular weight of 201.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propan-2-yliminobutanedioate is sourced from PubChem (CID 7164711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).