tert-butyl (2S)-2-phenylaziridine-1-carboxylate

C13H17NO2 — CID 11769967

IUPACtert-butyl (2S)-2-phenylaziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)14-9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14?/m1/s1
InChIKeyHPJDUMQNLGGPPV-YNODCEANSA-N
MW219.28 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl (2S)-2-phenylaziridine-1-carboxylate

tert-butyl (2S)-2-phenylaziridine-1-carboxylate (PubChem CID 11769967) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-phenylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-phenylaziridine-1-carboxylate
PubChem CID11769967
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nametert-butyl (2S)-2-phenylaziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)14-9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14?/m1/s1
InChIKeyHPJDUMQNLGGPPV-YNODCEANSA-N
XLogP2.98
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.98
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 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
CID 124582841
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
CID 53408006
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 2771842
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-phenylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-phenylaziridine-1-carboxylate (CID 11769967) is tert-butyl (2S)-2-phenylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-phenylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-phenylaziridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-phenylaziridine-1-carboxylate?
The InChIKey is HPJDUMQNLGGPPV-YNODCEANSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)16-12(15)14-9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14?/m1/s1.
What are the key properties of tert-butyl (2S)-2-phenylaziridine-1-carboxylate?
tert-butyl (2S)-2-phenylaziridine-1-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-phenylaziridine-1-carboxylate is sourced from PubChem (CID 11769967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).