tert-butyl 2-isocyano-3-methylbutanoate

C10H17NO2 — CID 2759457

IUPACtert-butyl 2-isocyano-3-methylbutanoate
SMILES[C-]#[N+]C(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C10H17NO2/c1-7(2)8(11-6)9(12)13-10(3,4)5/h7-8H,1-5H3
InChIKeyWEQOFVFTJQSFPM-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 2-isocyano-3-methylbutanoate

tert-butyl 2-isocyano-3-methylbutanoate (PubChem CID 2759457) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl 2-isocyano-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-isocyano-3-methylbutanoate
PubChem CID2759457
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl 2-isocyano-3-methylbutanoate
SMILES[C-]#[N+]C(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C10H17NO2/c1-7(2)8(11-6)9(12)13-10(3,4)5/h7-8H,1-5H3
InChIKeyWEQOFVFTJQSFPM-UHFFFAOYSA-N
XLogP2.27
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.27
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-isocyano-3-methylbutanoate 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-isocyano-3-methylbutanoate?
The IUPAC name of tert-butyl 2-isocyano-3-methylbutanoate (CID 2759457) is tert-butyl 2-isocyano-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-isocyano-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-isocyano-3-methylbutanoate is [C-]#[N+]C(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-isocyano-3-methylbutanoate?
The InChIKey is WEQOFVFTJQSFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(2)8(11-6)9(12)13-10(3,4)5/h7-8H,1-5H3.
What are the key properties of tert-butyl 2-isocyano-3-methylbutanoate?
tert-butyl 2-isocyano-3-methylbutanoate has a molecular weight of 183.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-isocyano-3-methylbutanoate is sourced from PubChem (CID 2759457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).