[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate

C12H21NO2 — CID 118210858

IUPAC[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1NC1(C)C
InChIInChI=1S/C12H21NO2/c1-9(7-8-15-10(2)14)5-6-11-12(3,4)13-11/h7,11,13H,5-6,8H2,1-4H3
InChIKeyCQDDPUCJKMDJFL-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.03
Rot. Bonds5

About [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate

[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate (PubChem CID 118210858) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
PubChem CID118210858
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1NC1(C)C
InChIInChI=1S/C12H21NO2/c1-9(7-8-15-10(2)14)5-6-11-12(3,4)13-11/h7,11,13H,5-6,8H2,1-4H3
InChIKeyCQDDPUCJKMDJFL-UHFFFAOYSA-N
XLogP2.03
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate?
The IUPAC name of [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate (CID 118210858) is [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate?
The canonical SMILES for [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate is CC(=O)OCC=C(C)CCC1NC1(C)C.
What is the InChIKey of [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate?
The InChIKey is CQDDPUCJKMDJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(7-8-15-10(2)14)5-6-11-12(3,4)13-11/h7,11,13H,5-6,8H2,1-4H3.
What are the key properties of [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate?
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate has a molecular weight of 211.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 118210858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).