methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate

C15H31NO5SSi — CID 154680481

IUPACmethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate
SMILESCOC(=O)[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H31NO5SSi/c1-12(21-23(6,7)15(2,3)4)13(14(17)20-5)16-8-10-22(18,19)11-9-16/h12-13H,8-11H2,1-7H3/t12-,13+/m0/s1
InChIKeyLPKZYDRMTACRQW-QWHCGFSZSA-N
MW365.57 g/mol
LogP1.67
Rot. Bonds5

About methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate

methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate (PubChem CID 154680481) has the molecular formula C15H31NO5SSi and a molecular weight of 365.57 g/mol. Its IUPAC name is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate
PubChem CID154680481
Molecular FormulaC15H31NO5SSi
Molecular Weight365.57 g/mol
Exact Mass365.17
IUPAC Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate
SMILESCOC(=O)[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H31NO5SSi/c1-12(21-23(6,7)15(2,3)4)13(14(17)20-5)16-8-10-22(18,19)11-9-16/h12-13H,8-11H2,1-7H3/t12-,13+/m0/s1
InChIKeyLPKZYDRMTACRQW-QWHCGFSZSA-N
XLogP1.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate?
The IUPAC name of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate (CID 154680481) is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate.
What is the SMILES notation for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate?
The canonical SMILES for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate is COC(=O)[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)N1CCS(=O)(=O)CC1.
What is the InChIKey of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate?
The InChIKey is LPKZYDRMTACRQW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H31NO5SSi/c1-12(21-23(6,7)15(2,3)4)13(14(17)20-5)16-8-10-22(18,19)11-9-16/h12-13H,8-11H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate?
methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate has a molecular weight of 365.57 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate is sourced from PubChem (CID 154680481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).