[4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate

C21H37NO5SSi — CID 101074910

IUPAC[4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate
SMILESCC(C)(C)c1ccccc1NC(=O)CC(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C21H37NO5SSi/c1-20(2,3)17-12-10-11-13-18(17)22-19(23)14-16(27-28(7,24)25)15-26-29(8,9)21(4,5)6/h10-13,16H,14-15H2,1-9H3,(H,22,23)
InChIKeyBXMMXGZCJCQDAF-UHFFFAOYSA-N
MW443.68 g/mol
LogP4.68
Rot. Bonds8

About [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate

[4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate (PubChem CID 101074910) has the molecular formula C21H37NO5SSi and a molecular weight of 443.68 g/mol. Its IUPAC name is [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate
PubChem CID101074910
Molecular FormulaC21H37NO5SSi
Molecular Weight443.68 g/mol
Exact Mass443.22
IUPAC Name[4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate
SMILESCC(C)(C)c1ccccc1NC(=O)CC(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C21H37NO5SSi/c1-20(2,3)17-12-10-11-13-18(17)22-19(23)14-16(27-28(7,24)25)15-26-29(8,9)21(4,5)6/h10-13,16H,14-15H2,1-9H3,(H,22,23)
InChIKeyBXMMXGZCJCQDAF-UHFFFAOYSA-N
XLogP4.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.68
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate?
The IUPAC name of [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate (CID 101074910) is [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate.
What is the SMILES notation for [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate?
The canonical SMILES for [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate is CC(C)(C)c1ccccc1NC(=O)CC(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate?
The InChIKey is BXMMXGZCJCQDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO5SSi/c1-20(2,3)17-12-10-11-13-18(17)22-19(23)14-16(27-28(7,24)25)15-26-29(8,9)21(4,5)6/h10-13,16H,14-15H2,1-9H3,(H,22,23).
What are the key properties of [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate?
[4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate has a molecular weight of 443.68 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butylanilino)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobutan-2-yl] methanesulfonate is sourced from PubChem (CID 101074910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).