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

C14H25NO4 — CID 101413239

IUPACdiethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)/C=N/C(C)C
InChIInChI=1S/C14H25NO4/c1-7-18-12(16)11(13(17)19-8-2)14(5,6)9-15-10(3)4/h9-11H,7-8H2,1-6H3/b15-9+
InChIKeyUFCQMVHVBYJYDC-OQLLNIDSSA-N
MW271.36 g/mol
LogP2.23
Rot. Bonds7

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

diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate (PubChem CID 101413239) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
PubChem CID101413239
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namediethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)/C=N/C(C)C
InChIInChI=1S/C14H25NO4/c1-7-18-12(16)11(13(17)19-8-2)14(5,6)9-15-10(3)4/h9-11H,7-8H2,1-6H3/b15-9+
InChIKeyUFCQMVHVBYJYDC-OQLLNIDSSA-N
XLogP2.23
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.23
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'}

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Related Compounds

Dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate
CID 11845718
Dimethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
CID 101413238
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate (CID 101413239) is diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(C)/C=N/C(C)C.
What is the InChIKey of diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
The InChIKey is UFCQMVHVBYJYDC-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-18-12(16)11(13(17)19-8-2)14(5,6)9-15-10(3)4/h9-11H,7-8H2,1-6H3/b15-9+.
What are the key properties of diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate?
diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate has a molecular weight of 271.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate is sourced from PubChem (CID 101413239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).