tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate

C16H19NO4 — CID 67735629

IUPACtert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(=O)[C@H]1C(=O)N(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C16H19NO4/c1-10(18)12-13(11-8-6-5-7-9-11)17(14(12)19)15(20)21-16(2,3)4/h5-9,12-13H,1-4H3/t12-,13?/m1/s1
InChIKeyPDBCRPKYNWQALZ-PZORYLMUSA-N
MW289.33 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate

tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate (PubChem CID 67735629) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
PubChem CID67735629
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(=O)[C@H]1C(=O)N(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C16H19NO4/c1-10(18)12-13(11-8-6-5-7-9-11)17(14(12)19)15(20)21-16(2,3)4/h5-9,12-13H,1-4H3/t12-,13?/m1/s1
InChIKeyPDBCRPKYNWQALZ-PZORYLMUSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl 3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 11988555
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
CID 146032902
tert-butyl (4S)-3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 143371339
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
CID 167017836
tert-butyl (3S,4S)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
CID 154642067
tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 86596335
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
tert-butyl (4R,5R)-4-(cyclopropanecarbonylamino)-3-fluoro-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
CID 154598023
tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate
CID 101045343

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate (CID 67735629) is tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate is CC(=O)[C@H]1C(=O)N(C(=O)OC(C)(C)C)C1c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate?
The InChIKey is PDBCRPKYNWQALZ-PZORYLMUSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(18)12-13(11-8-6-5-7-9-11)17(14(12)19)15(20)21-16(2,3)4/h5-9,12-13H,1-4H3/t12-,13?/m1/s1.
What are the key properties of tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate?
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate is sourced from PubChem (CID 67735629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).