(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one

C19H27NO2SSi — CID 54544109

IUPAC(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1C#CSc1ccccc1
InChIInChI=1S/C19H27NO2SSi/c1-14(22-24(5,6)19(2,3)4)17-16(20-18(17)21)12-13-23-15-10-8-7-9-11-15/h7-11,14,16-17H,1-6H3,(H,20,21)/t14-,16+,17-/m0/s1
InChIKeyZFIJBMHZAMEIKT-UAGQMJEPSA-N
MW361.58 g/mol
LogP4.26
Rot. Bonds4

About (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one

(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one (PubChem CID 54544109) has the molecular formula C19H27NO2SSi and a molecular weight of 361.58 g/mol. Its IUPAC name is (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one
PubChem CID54544109
Molecular FormulaC19H27NO2SSi
Molecular Weight361.58 g/mol
Exact Mass361.15
IUPAC Name(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1C#CSc1ccccc1
InChIInChI=1S/C19H27NO2SSi/c1-14(22-24(5,6)19(2,3)4)17-16(20-18(17)21)12-13-23-15-10-8-7-9-11-15/h7-11,14,16-17H,1-6H3,(H,20,21)/t14-,16+,17-/m0/s1
InChIKeyZFIJBMHZAMEIKT-UAGQMJEPSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
CID 57126235
(3S,4R)-4-benzylselanyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 11165439
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-propan-2-ylsulfanylazetidin-2-one
CID 10709586
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195
4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate
CID 11069440
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-phenylbutanoate
CID 15678041
N-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-N-phenylmethoxybenzamide
CID 127034444
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10525292
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylmethoxypent-3-yn-2-yl)azetidin-2-one
CID 101437022
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one (CID 54544109) is (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1C#CSc1ccccc1.
What is the InChIKey of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one?
The InChIKey is ZFIJBMHZAMEIKT-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H27NO2SSi/c1-14(22-24(5,6)19(2,3)4)17-16(20-18(17)21)12-13-23-15-10-8-7-9-11-15/h7-11,14,16-17H,1-6H3,(H,20,21)/t14-,16+,17-/m0/s1.
What are the key properties of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one?
(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one has a molecular weight of 361.58 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one is sourced from PubChem (CID 54544109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).