tert-butyl 2-isocyanoacetate

C7H11NO2 — CID 2759404

IUPACtert-butyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC(C)(C)C
InChIInChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3
InChIKeyIQSYKHVFMYGJER-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.25
Rot. Bonds1

About tert-butyl 2-isocyanoacetate

tert-butyl 2-isocyanoacetate (PubChem CID 2759404) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is tert-butyl 2-isocyanoacetate.

Molecular Properties

Compound Nametert-butyl 2-isocyanoacetate
PubChem CID2759404
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nametert-butyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC(C)(C)C
InChIInChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3
InChIKeyIQSYKHVFMYGJER-UHFFFAOYSA-N
XLogP1.25
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-isocyanoacetate 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 tert-butyl 2-isocyanoacetate?
The IUPAC name of tert-butyl 2-isocyanoacetate (CID 2759404) is tert-butyl 2-isocyanoacetate.
What is the SMILES notation for tert-butyl 2-isocyanoacetate?
The canonical SMILES for tert-butyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-isocyanoacetate?
The InChIKey is IQSYKHVFMYGJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3.
What are the key properties of tert-butyl 2-isocyanoacetate?
tert-butyl 2-isocyanoacetate has a molecular weight of 141.17 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-isocyanoacetate is sourced from PubChem (CID 2759404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).