methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate

C21H33NO5Si — CID 14543351

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate
SMILESCOC(=O)CC(CC1CC(=O)N1OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33NO5Si/c1-21(2,3)28(5,6)27-18(14-20(24)25-4)12-17-13-19(23)22(17)26-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3
InChIKeyBJFQQURCTLVZPX-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.06
Rot. Bonds9

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate (PubChem CID 14543351) has the molecular formula C21H33NO5Si and a molecular weight of 407.58 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate
PubChem CID14543351
Molecular FormulaC21H33NO5Si
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate
SMILESCOC(=O)CC(CC1CC(=O)N1OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33NO5Si/c1-21(2,3)28(5,6)27-18(14-20(24)25-4)12-17-13-19(23)22(17)26-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3
InChIKeyBJFQQURCTLVZPX-UHFFFAOYSA-N
XLogP4.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate (CID 14543351) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate is COC(=O)CC(CC1CC(=O)N1OCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
The InChIKey is BJFQQURCTLVZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5Si/c1-21(2,3)28(5,6)27-18(14-20(24)25-4)12-17-13-19(23)22(17)26-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate has a molecular weight of 407.58 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate is sourced from PubChem (CID 14543351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).