2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole

C12H14N2O — CID 91616257

IUPAC2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
SMILESc1ccc(CN2CC2C2=NCCO2)cc1
InChIInChI=1S/C12H14N2O/c1-2-4-10(5-3-1)8-14-9-11(14)12-13-6-7-15-12/h1-5,11H,6-9H2
InChIKeyVWMNLULXQAFHRX-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.30
Rot. Bonds3

About 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole

2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 91616257) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
PubChem CID91616257
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
SMILESc1ccc(CN2CC2C2=NCCO2)cc1
InChIInChI=1S/C12H14N2O/c1-2-4-10(5-3-1)8-14-9-11(14)12-13-6-7-15-12/h1-5,11H,6-9H2
InChIKeyVWMNLULXQAFHRX-UHFFFAOYSA-N
XLogP1.30
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Aziridinemethanol, 1-(phenylmethyl)-
CID 3047321
Benzyl(methyl)((oxiran-2-yl)methyl)amine
CID 12364326
1-[(N-Benzyl)isopropylamino]-2,3-epoxypropane
CID 11030970
3-Benzyl-2-ethyl-5-methyl-4,5-dihydro-1,3-oxazol-3-ium iodide
CID 12497812
4,4-dimethyl-2-[(2S)-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 17747928
tributyl-[(2S,3R)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]stannane
CID 17747990
2-(1-Tritylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
CID 91407611
4,4-dimethyl-2-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-5H-1,3-oxazole
CID 101789576
4,4-dimethyl-2-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-5H-1,3-oxazole
CID 101789577
2-[(2R)-2-deuterio-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101789581
2-[(2S)-2-deuterio-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101789582
2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380253

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole (CID 91616257) is 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole is c1ccc(CN2CC2C2=NCCO2)cc1.
What is the InChIKey of 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is VWMNLULXQAFHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-4-10(5-3-1)8-14-9-11(14)12-13-6-7-15-12/h1-5,11H,6-9H2.
What are the key properties of 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole?
2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 202.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 91616257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).