methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate

C19H17NO5S — CID 102078294

IUPACmethyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2[C@H](OC(C)=O)C(=O)N2Sc2ccccc2)cc1
InChIInChI=1S/C19H17NO5S/c1-12(21)25-17-16(13-8-10-14(11-9-13)19(23)24-2)20(18(17)22)26-15-6-4-3-5-7-15/h3-11,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyXXNLNBUIXBBEFF-IRXDYDNUSA-N
MW371.41 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate

methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate (PubChem CID 102078294) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate
PubChem CID102078294
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Namemethyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2[C@H](OC(C)=O)C(=O)N2Sc2ccccc2)cc1
InChIInChI=1S/C19H17NO5S/c1-12(21)25-17-16(13-8-10-14(11-9-13)19(23)24-2)20(18(17)22)26-15-6-4-3-5-7-15/h3-11,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyXXNLNBUIXBBEFF-IRXDYDNUSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
CID 102078291
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
CID 123173786
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid
CID 10787379
methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate
CID 1336445
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
CID 102180491
trimethylsilyl 4-[(2S,3S)-3-acetyloxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]benzoate
CID 10597745
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate (CID 102078294) is methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2[C@H](OC(C)=O)C(=O)N2Sc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate?
The InChIKey is XXNLNBUIXBBEFF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-12(21)25-17-16(13-8-10-14(11-9-13)19(23)24-2)20(18(17)22)26-15-6-4-3-5-7-15/h3-11,16-17H,1-2H3/t16-,17-/m0/s1.
What are the key properties of methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate?
methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate has a molecular weight of 371.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate is sourced from PubChem (CID 102078294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).