[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate

C19H31NO4Si — CID 101002260

IUPAC[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1OCc1ccccc1
InChIInChI=1S/C19H31NO4Si/c1-15(21)22-13-17-18(14-24-25(5,6)19(2,3)4)20(17)23-12-16-10-8-7-9-11-16/h7-11,17-18H,12-14H2,1-6H3/t17-,18+,20?/m0/s1
InChIKeyXAWLXGWUJRBNLF-IVAAQHKWSA-N
MW365.55 g/mol
LogP3.76
Rot. Bonds8

About [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate

[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate (PubChem CID 101002260) has the molecular formula C19H31NO4Si and a molecular weight of 365.55 g/mol. Its IUPAC name is [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
PubChem CID101002260
Molecular FormulaC19H31NO4Si
Molecular Weight365.55 g/mol
Exact Mass365.20
IUPAC Name[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1OCc1ccccc1
InChIInChI=1S/C19H31NO4Si/c1-15(21)22-13-17-18(14-24-25(5,6)19(2,3)4)20(17)23-12-16-10-8-7-9-11-16/h7-11,17-18H,12-14H2,1-6H3/t17-,18+,20?/m0/s1
InChIKeyXAWLXGWUJRBNLF-IVAAQHKWSA-N
XLogP3.76
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
CID 11178555
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 23247563
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
benzyl acetate;carbamic acid
CID 159542161
[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 78324354

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate (CID 101002260) is [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1OCc1ccccc1.
What is the InChIKey of [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate?
The InChIKey is XAWLXGWUJRBNLF-IVAAQHKWSA-N. The full InChI is InChI=1S/C19H31NO4Si/c1-15(21)22-13-17-18(14-24-25(5,6)19(2,3)4)20(17)23-12-16-10-8-7-9-11-16/h7-11,17-18H,12-14H2,1-6H3/t17-,18+,20?/m0/s1.
What are the key properties of [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate?
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate has a molecular weight of 365.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate is sourced from PubChem (CID 101002260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).