(2S,3R)-2-tert-butyl-3-phenylaziridine

C12H17N — CID 164511262

IUPAC(2S,3R)-2-tert-butyl-3-phenylaziridine
SMILESCC(C)(C)[C@@H]1N[C@@H]1c1ccccc1
InChIInChI=1S/C12H17N/c1-12(2,3)11-10(13-11)9-7-5-4-6-8-9/h4-8,10-11,13H,1-3H3/t10-,11-/m1/s1
InChIKeyMCHAKQTUAMASNS-GHMZBOCLSA-N
MW175.28 g/mol
LogP2.75
Rot. Bonds1

About (2S,3R)-2-tert-butyl-3-phenylaziridine

(2S,3R)-2-tert-butyl-3-phenylaziridine (PubChem CID 164511262) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is (2S,3R)-2-tert-butyl-3-phenylaziridine.

Molecular Properties

Compound Name(2S,3R)-2-tert-butyl-3-phenylaziridine
PubChem CID164511262
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name(2S,3R)-2-tert-butyl-3-phenylaziridine
SMILESCC(C)(C)[C@@H]1N[C@@H]1c1ccccc1
InChIInChI=1S/C12H17N/c1-12(2,3)11-10(13-11)9-7-5-4-6-8-9/h4-8,10-11,13H,1-3H3/t10-,11-/m1/s1
InChIKeyMCHAKQTUAMASNS-GHMZBOCLSA-N
XLogP2.75
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
CID 11148391
(3R,4S)-4-phenylazetidine-2,3-diol
CID 143371351
[(1S)-2-tert-butylcyclopropyl]benzene
CID 59541250
3,6-diphenyl-1,2,3,3a,4,5,6,6a-octahydropyrazolo[4,3-c]pyrazole
CID 45036955
(2R,3R,5S)-5-methyl-2,3-diphenylpiperazine
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3-phenyl-2-azabicyclo[2.2.1]heptane
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(2R,3S,6R)-6-methyl-2-phenyl-3-(trifluoromethyl)piperidine
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(2R,3R)-3-phenylaziridine-2-carbonitrile
CID 13181977
2,3-diphenylpiperazine;hydrochloride
CID 175072756

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-tert-butyl-3-phenylaziridine?
The IUPAC name of (2S,3R)-2-tert-butyl-3-phenylaziridine (CID 164511262) is (2S,3R)-2-tert-butyl-3-phenylaziridine.
What is the SMILES notation for (2S,3R)-2-tert-butyl-3-phenylaziridine?
The canonical SMILES for (2S,3R)-2-tert-butyl-3-phenylaziridine is CC(C)(C)[C@@H]1N[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-2-tert-butyl-3-phenylaziridine?
The InChIKey is MCHAKQTUAMASNS-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2,3)11-10(13-11)9-7-5-4-6-8-9/h4-8,10-11,13H,1-3H3/t10-,11-/m1/s1.
What are the key properties of (2S,3R)-2-tert-butyl-3-phenylaziridine?
(2S,3R)-2-tert-butyl-3-phenylaziridine has a molecular weight of 175.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-tert-butyl-3-phenylaziridine is sourced from PubChem (CID 164511262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).