tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate

C21H35NO3Si — CID 58488231

IUPACtert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
SMILESCc1ccc(C2[C@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H35NO3Si/c1-15-10-12-16(13-11-15)18-17(14-24-26(8,9)21(5,6)7)22(18)19(23)25-20(2,3)4/h10-13,17-18H,14H2,1-9H3/t17-,18?,22?/m0/s1
InChIKeyXJQAOTIVHMBSOB-LYGNXSNRSA-N
MW377.60 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate

tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate (PubChem CID 58488231) has the molecular formula C21H35NO3Si and a molecular weight of 377.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
PubChem CID58488231
Molecular FormulaC21H35NO3Si
Molecular Weight377.60 g/mol
Exact Mass377.24
IUPAC Nametert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
SMILESCc1ccc(C2[C@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H35NO3Si/c1-15-10-12-16(13-11-15)18-17(14-24-26(8,9)21(5,6)7)22(18)19(23)25-20(2,3)4/h10-13,17-18H,14H2,1-9H3/t17-,18?,22?/m0/s1
InChIKeyXJQAOTIVHMBSOB-LYGNXSNRSA-N
XLogP5.68
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylate
CID 67633255
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10947872
tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90176326
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxypiperidine-1-carboxylate
CID 11554705
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
CID 52951538
tert-butyl (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 10646738
tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158463
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167
tert-butyl (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 101491824
tert-butyl-dimethyl-[[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]methoxy]silane
CID 11471425

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate (CID 58488231) is tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate is Cc1ccc(C2[C@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate?
The InChIKey is XJQAOTIVHMBSOB-LYGNXSNRSA-N. The full InChI is InChI=1S/C21H35NO3Si/c1-15-10-12-16(13-11-15)18-17(14-24-26(8,9)21(5,6)7)22(18)19(23)25-20(2,3)4/h10-13,17-18H,14H2,1-9H3/t17-,18?,22?/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate?
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate has a molecular weight of 377.60 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate is sourced from PubChem (CID 58488231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).