[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate

C15H19NO3S — CID 102078291

IUPAC[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1C(C)(C)C
InChIInChI=1S/C15H19NO3S/c1-10(17)19-12-13(15(2,3)4)16(14(12)18)20-11-8-6-5-7-9-11/h5-9,12-13H,1-4H3/t12-,13+/m0/s1
InChIKeyKSMXFSHXVPLGEZ-QWHCGFSZSA-N
MW293.39 g/mol
LogP2.88
Rot. Bonds3

About [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate

[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate (PubChem CID 102078291) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
PubChem CID102078291
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1C(C)(C)C
InChIInChI=1S/C15H19NO3S/c1-10(17)19-12-13(15(2,3)4)16(14(12)18)20-11-8-6-5-7-9-11/h5-9,12-13H,1-4H3/t12-,13+/m0/s1
InChIKeyKSMXFSHXVPLGEZ-QWHCGFSZSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl) acetate
CID 102273828
[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate
CID 102078289
[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate
CID 102078290
methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate
CID 102078294
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172
4-methyl-1-phenylsulfanylazetidine-2,3-dione
CID 140982809
[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate
CID 58843843
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
[(2R,3S)-2-benzyl-1-ethoxy-4-oxoazetidin-3-yl] acetate
CID 70202991
(1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate
CID 19027349
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate (CID 102078291) is [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1C(C)(C)C.
What is the InChIKey of [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
The InChIKey is KSMXFSHXVPLGEZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(17)19-12-13(15(2,3)4)16(14(12)18)20-11-8-6-5-7-9-11/h5-9,12-13H,1-4H3/t12-,13+/m0/s1.
What are the key properties of [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate has a molecular weight of 293.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate is sourced from PubChem (CID 102078291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).