(3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one

C28H32BrNOSSi — CID 57129629

IUPAC(3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](Br)[C@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32BrNOSSi/c1-27(2,3)33(4,5)30-25(31)24(29)26(30)32-28(21-15-9-6-10-16-21,22-17-11-7-12-18-22)23-19-13-8-14-20-23/h6-20,24,26H,1-5H3/t24-,26+/m0/s1
InChIKeyLTJWYDDCHVDKIE-AZGAKELHSA-N
MW538.63 g/mol
LogP7.65
Rot. Bonds6

About (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one

(3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 57129629) has the molecular formula C28H32BrNOSSi and a molecular weight of 538.63 g/mol. Its IUPAC name is (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
PubChem CID57129629
Molecular FormulaC28H32BrNOSSi
Molecular Weight538.63 g/mol
Exact Mass537.12
IUPAC Name(3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](Br)[C@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32BrNOSSi/c1-27(2,3)33(4,5)30-25(31)24(29)26(30)32-28(21-15-9-6-10-16-21,22-17-11-7-12-18-22)23-19-13-8-14-20-23/h6-20,24,26H,1-5H3/t24-,26+/m0/s1
InChIKeyLTJWYDDCHVDKIE-AZGAKELHSA-N
XLogP7.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
CID 70512059
(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one
CID 70439521
1-[tert-butyl(dimethyl)silyl]-3-ethyl-4-phenylsulfanylazetidin-2-one
CID 13281901
(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate
CID 70437807
ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate
CID 10579526
1-methyl-4-tritylsulfanylazetidin-2-one
CID 21290535
(3R)-4-(benzenesulfinyl)-1-[tert-butyl(dimethyl)silyl]-3-ethylazetidin-2-one
CID 139795168
1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 173367524
(2S,3S)-1-[tert-butyl(dimethyl)silyl]-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 10421900
(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 10037438
1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one
CID 173367563
3-tert-butyl-1-(2-phenylpropan-2-yl)aziridin-2-one
CID 15309419

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one (CID 57129629) is (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one is CC(C)(C)[Si](C)(C)N1C(=O)[C@H](Br)[C@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is LTJWYDDCHVDKIE-AZGAKELHSA-N. The full InChI is InChI=1S/C28H32BrNOSSi/c1-27(2,3)33(4,5)30-25(31)24(29)26(30)32-28(21-15-9-6-10-16-21,22-17-11-7-12-18-22)23-19-13-8-14-20-23/h6-20,24,26H,1-5H3/t24-,26+/m0/s1.
What are the key properties of (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
(3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 538.63 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 57129629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).