tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate

C11H16N2O3 — CID 5323730

IUPACtert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate
SMILESC#CCN1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H16N2O3/c1-5-6-12-7-8-13(9(12)14)10(15)16-11(2,3)4/h1H,6-8H2,2-4H3
InChIKeyRAFGVQMEVQMNIQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.29
Rot. Bonds1

About tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate

tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate (PubChem CID 5323730) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate
PubChem CID5323730
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate
SMILESC#CCN1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H16N2O3/c1-5-6-12-7-8-13(9(12)14)10(15)16-11(2,3)4/h1H,6-8H2,2-4H3
InChIKeyRAFGVQMEVQMNIQ-UHFFFAOYSA-N
XLogP1.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate (CID 5323730) is tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate is C#CCN1CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
The InChIKey is RAFGVQMEVQMNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-5-6-12-7-8-13(9(12)14)10(15)16-11(2,3)4/h1H,6-8H2,2-4H3.
What are the key properties of tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate is sourced from PubChem (CID 5323730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).