2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde

C19H29NO3SSi — CID 88672336

IUPAC2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1C(C=O)Sc1ccccc1
InChIInChI=1S/C19H29NO3SSi/c1-13(23-25(5,6)19(2,3)4)16-17(20-18(16)22)15(12-21)24-14-10-8-7-9-11-14/h7-13,15-17H,1-6H3,(H,20,22)/t13-,15?,16-,17+/m1/s1
InChIKeyDKLZEHSOCALNQZ-HZTRTUMWSA-N
MW379.60 g/mol
LogP3.87
Rot. Bonds7

About 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde

2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde (PubChem CID 88672336) has the molecular formula C19H29NO3SSi and a molecular weight of 379.60 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde
PubChem CID88672336
Molecular FormulaC19H29NO3SSi
Molecular Weight379.60 g/mol
Exact Mass379.16
IUPAC Name2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1C(C=O)Sc1ccccc1
InChIInChI=1S/C19H29NO3SSi/c1-13(23-25(5,6)19(2,3)4)16-17(20-18(16)22)15(12-21)24-14-10-8-7-9-11-14/h7-13,15-17H,1-6H3,(H,20,22)/t13-,15?,16-,17+/m1/s1
InChIKeyDKLZEHSOCALNQZ-HZTRTUMWSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde?
The IUPAC name of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde (CID 88672336) is 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde.
What is the SMILES notation for 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde?
The canonical SMILES for 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1C(C=O)Sc1ccccc1.
What is the InChIKey of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde?
The InChIKey is DKLZEHSOCALNQZ-HZTRTUMWSA-N. The full InChI is InChI=1S/C19H29NO3SSi/c1-13(23-25(5,6)19(2,3)4)16-17(20-18(16)22)15(12-21)24-14-10-8-7-9-11-14/h7-13,15-17H,1-6H3,(H,20,22)/t13-,15?,16-,17+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde?
2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde has a molecular weight of 379.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenylsulfanylacetaldehyde is sourced from PubChem (CID 88672336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).