ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate

C22H25NO3S — CID 11501857

IUPACethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO3S/c1-5-26-20(25)22(27-17-14-10-7-11-15-17)18(16-12-8-6-9-13-16)23(19(22)24)21(2,3)4/h6-15,18H,5H2,1-4H3/t18-,22-/m0/s1
InChIKeyQCBIOCIOIYQXRZ-AVRDEDQJSA-N
MW383.51 g/mol
LogP4.46
Rot. Bonds5

About ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate

ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate (PubChem CID 11501857) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
PubChem CID11501857
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Nameethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO3S/c1-5-26-20(25)22(27-17-14-10-7-11-15-17)18(16-12-8-6-9-13-16)23(19(22)24)21(2,3)4/h6-15,18H,5H2,1-4H3/t18-,22-/m0/s1
InChIKeyQCBIOCIOIYQXRZ-AVRDEDQJSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.46
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

1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate
CID 53300465
Methyl rel-(2R,3S)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxo-3-azetidinecarboxylate
CID 146167684
ethyl (3R,4R)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168118
(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 101397901
[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11092190
[(1S)-1-[(2R,3R)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11134748
methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 11780277
ethyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168120
(3S,4R)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919473
(3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919474
(3S,4R)-1-ethyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919527
(3S,4S)-1-ethyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919576

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate (CID 11501857) is ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate is CCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The InChIKey is QCBIOCIOIYQXRZ-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-5-26-20(25)22(27-17-14-10-7-11-15-17)18(16-12-8-6-9-13-16)23(19(22)24)21(2,3)4/h6-15,18H,5H2,1-4H3/t18-,22-/m0/s1.
What are the key properties of ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate is sourced from PubChem (CID 11501857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).