ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate

C11H20N2O4 — CID 54242539

IUPACethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)NC(C)(C)C)CC(=O)OCC
InChIInChI=1S/C11H20N2O4/c1-5-16-9(14)6-8(12)7-17-10(15)13-11(2,3)4/h12H,5-7H2,1-4H3,(H,13,15)/b12-8+
InChIKeyQRAFUWXYEKJDBQ-XYOKQWHBSA-N
MW244.29 g/mol
LogP1.48
Rot. Bonds5

About ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate

ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate (PubChem CID 54242539) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate
PubChem CID54242539
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Nameethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)NC(C)(C)C)CC(=O)OCC
InChIInChI=1S/C11H20N2O4/c1-5-16-9(14)6-8(12)7-17-10(15)13-11(2,3)4/h12H,5-7H2,1-4H3,(H,13,15)/b12-8+
InChIKeyQRAFUWXYEKJDBQ-XYOKQWHBSA-N
XLogP1.48
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate?
The IUPAC name of ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate (CID 54242539) is ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate.
What is the SMILES notation for ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate?
The canonical SMILES for ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate is [H]/N=C(/COC(=O)NC(C)(C)C)CC(=O)OCC.
What is the InChIKey of ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate?
The InChIKey is QRAFUWXYEKJDBQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-16-9(14)6-8(12)7-17-10(15)13-11(2,3)4/h12H,5-7H2,1-4H3,(H,13,15)/b12-8+.
What are the key properties of ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate?
ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate has a molecular weight of 244.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(tert-butylcarbamoyloxy)-3-iminobutanoate is sourced from PubChem (CID 54242539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).