dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate

C12H21NO4 — CID 101413238

IUPACdimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)/C=N/C(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)13-7-12(3,4)9(10(14)16-5)11(15)17-6/h7-9H,1-6H3/b13-7+
InChIKeyKBILEGJNKXIMEN-NTUHNPAUSA-N
MW243.30 g/mol
LogP1.45
Rot. Bonds5

About dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate

dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate (PubChem CID 101413238) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
PubChem CID101413238
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namedimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)/C=N/C(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)13-7-12(3,4)9(10(14)16-5)11(15)17-6/h7-9H,1-6H3/b13-7+
InChIKeyKBILEGJNKXIMEN-NTUHNPAUSA-N
XLogP1.45
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate 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-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate (CID 101413238) is dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate is COC(=O)C(C(=O)OC)C(C)(C)/C=N/C(C)C.
What is the InChIKey of dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
The InChIKey is KBILEGJNKXIMEN-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)13-7-12(3,4)9(10(14)16-5)11(15)17-6/h7-9H,1-6H3/b13-7+.
What are the key properties of dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate has a molecular weight of 243.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate is sourced from PubChem (CID 101413238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).