2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C14H18N2O — CID 134858997

IUPAC2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@@H]2CN2Cc2ccccc2)=N1
InChIInChI=1S/C14H18N2O/c1-14(2)10-17-13(15-14)12-9-16(12)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,16?/m0/s1
InChIKeyGDDMOGFSQZHWCM-HKALDPMFSA-N
MW230.31 g/mol
LogP2.08
Rot. Bonds3

About 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 134858997) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID134858997
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@@H]2CN2Cc2ccccc2)=N1
InChIInChI=1S/C14H18N2O/c1-14(2)10-17-13(15-14)12-9-16(12)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,16?/m0/s1
InChIKeyGDDMOGFSQZHWCM-HKALDPMFSA-N
XLogP2.08
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.08
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

1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
4-benzyl-2-methyl-1,4-diazabicyclo[3.2.2]nonane
CID 130838279
2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
CID 11389846
(3S,6S)-1-benzyl-6-methyl-3,6-dihydro-2H-pyridin-3-ol
CID 11469758
5-benzyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 162422052
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(2S,3S)-1-benzyl-2,3-dimethylazetidin-3-ol
CID 10774084
(2S,5R)-1-benzyl-5-methyl-2-phenylpiperazine
CID 86680328
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(2R)-1-benzyl-2-(ethylsulfanylmethyl)aziridine
CID 101363841

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 134858997) is 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC([C@@H]2CN2Cc2ccccc2)=N1.
What is the InChIKey of 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is GDDMOGFSQZHWCM-HKALDPMFSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2)10-17-13(15-14)12-9-16(12)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,16?/m0/s1.
What are the key properties of 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 230.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 134858997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).