tert-butyl 3-isocyanoazetidine-1-carboxylate

C9H14N2O2 — CID 59420791

IUPACtert-butyl 3-isocyanoazetidine-1-carboxylate
SMILES[C-]#[N+]C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7H,5-6H2,1-3H3
InChIKeyWQNKVCBTKHBXHN-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.52
Rot. Bonds

About tert-butyl 3-isocyanoazetidine-1-carboxylate

tert-butyl 3-isocyanoazetidine-1-carboxylate (PubChem CID 59420791) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is tert-butyl 3-isocyanoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-isocyanoazetidine-1-carboxylate
PubChem CID59420791
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nametert-butyl 3-isocyanoazetidine-1-carboxylate
SMILES[C-]#[N+]C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7H,5-6H2,1-3H3
InChIKeyWQNKVCBTKHBXHN-UHFFFAOYSA-N
XLogP1.52
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-isocyanoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-isocyanoazetidine-1-carboxylate (CID 59420791) is tert-butyl 3-isocyanoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-isocyanoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-isocyanoazetidine-1-carboxylate is [C-]#[N+]C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-isocyanoazetidine-1-carboxylate?
The InChIKey is WQNKVCBTKHBXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-isocyanoazetidine-1-carboxylate?
tert-butyl 3-isocyanoazetidine-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isocyanoazetidine-1-carboxylate is sourced from PubChem (CID 59420791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).