[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone

C13H17NO — CID 11148391

IUPAC[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
SMILESCC(C)(C)[C@H]1N[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C13H17NO/c1-13(2,3)12-10(14-12)11(15)9-7-5-4-6-8-9/h4-8,10,12,14H,1-3H3/t10-,12+/m1/s1
InChIKeyRLWJLOIMEXGJPV-PWSUYJOCSA-N
MW203.29 g/mol
LogP2.26
Rot. Bonds2

About [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone

[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone (PubChem CID 11148391) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
PubChem CID11148391
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
SMILESCC(C)(C)[C@H]1N[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C13H17NO/c1-13(2,3)12-10(14-12)11(15)9-7-5-4-6-8-9/h4-8,10,12,14H,1-3H3/t10-,12+/m1/s1
InChIKeyRLWJLOIMEXGJPV-PWSUYJOCSA-N
XLogP2.26
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
CID 15651888
2,2-dimethylpropane;diphenylmethanone
CID 159191976
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one
CID 139043134
[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone
CID 101408834
benzoic acid;methanol
CID 67901482
[3-(furan-2-yl)aziridin-2-yl]-phenylmethanone
CID 101449094
[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone
CID 134877280
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
CID 46223892
tert-butyl (2R)-2-benzoyl-4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124705218
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone (CID 11148391) is [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone is CC(C)(C)[C@H]1N[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone?
The InChIKey is RLWJLOIMEXGJPV-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17NO/c1-13(2,3)12-10(14-12)11(15)9-7-5-4-6-8-9/h4-8,10,12,14H,1-3H3/t10-,12+/m1/s1.
What are the key properties of [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone?
[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone has a molecular weight of 203.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 11148391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).