tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate

C14H17NO3 — CID 42598467

IUPACtert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-11(9-12(15)16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
InChIKeyVIDZRGGALVURAK-NSHDSACASA-N
MW247.29 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate

tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate (PubChem CID 42598467) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
PubChem CID42598467
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-11(9-12(15)16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
InChIKeyVIDZRGGALVURAK-NSHDSACASA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
CID 102258450
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate (CID 42598467) is tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate?
The InChIKey is VIDZRGGALVURAK-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-11(9-12(15)16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate?
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate is sourced from PubChem (CID 42598467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).