[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone

C14H19NO — CID 134877280

IUPAC[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone
SMILESC[C@H]1[C@@H](C(=O)c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C14H19NO/c1-10-12(15(10)14(2,3)4)13(16)11-8-6-5-7-9-11/h5-10,12H,1-4H3/t10-,12-,15?/m0/s1
InChIKeyJTEIMWUCIYTHGM-NIUIKUMDSA-N
MW217.31 g/mol
LogP2.74
Rot. Bonds2

About [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone

[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone (PubChem CID 134877280) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone
PubChem CID134877280
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone
SMILESC[C@H]1[C@@H](C(=O)c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C14H19NO/c1-10-12(15(10)14(2,3)4)13(16)11-8-6-5-7-9-11/h5-10,12H,1-4H3/t10-,12-,15?/m0/s1
InChIKeyJTEIMWUCIYTHGM-NIUIKUMDSA-N
XLogP2.74
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
2,2-dimethylpropane;diphenylmethanone
CID 159191976
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
CID 11148391
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
benzoic acid;methanol
CID 67901482
(5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone
CID 71393898

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone (CID 134877280) is [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone is C[C@H]1[C@@H](C(=O)c2ccccc2)N1C(C)(C)C.
What is the InChIKey of [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone?
The InChIKey is JTEIMWUCIYTHGM-NIUIKUMDSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-12(15(10)14(2,3)4)13(16)11-8-6-5-7-9-11/h5-10,12H,1-4H3/t10-,12-,15?/m0/s1.
What are the key properties of [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone?
[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone has a molecular weight of 217.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 134877280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).