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

C25H23NO3S — CID 11538952

IUPACethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H23NO3S/c1-2-29-24(28)25(30-21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)26(23(25)27)18-19-12-6-3-7-13-19/h3-17,22H,2,18H2,1H3/t22-,25-/m0/s1
InChIKeyRQVTXWGSFXRRBJ-DHLKQENFSA-N
MW417.53 g/mol
LogP4.86
Rot. Bonds7

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

ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate (PubChem CID 11538952) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
PubChem CID11538952
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Nameethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H23NO3S/c1-2-29-24(28)25(30-21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)26(23(25)27)18-19-12-6-3-7-13-19/h3-17,22H,2,18H2,1H3/t22-,25-/m0/s1
InChIKeyRQVTXWGSFXRRBJ-DHLKQENFSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.86
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

ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761864
ethyl 3-benzyl-5-methyl-2-phenyl-4-pyridin-4-yl-4H-imidazole-5-carboxylate
CID 10069519
ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate
CID 101042936
diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
CID 15489172
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
CID 11590704
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591588
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate (CID 11538952) is ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate is CCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The InChIKey is RQVTXWGSFXRRBJ-DHLKQENFSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-2-29-24(28)25(30-21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)26(23(25)27)18-19-12-6-3-7-13-19/h3-17,22H,2,18H2,1H3/t22-,25-/m0/s1.
What are the key properties of ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate is sourced from PubChem (CID 11538952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).