tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate

C28H39NO4Si — CID 164534961

IUPACtert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1CO[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39NO4Si/c1-22-18-29(26(30)33-27(2,3)4)19-23(31-20-22)21-32-34(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23H,1,18-21H2,2-7H3/t23-/m1/s1
InChIKeyBCUOLAWGTGEPOU-HSZRJFAPSA-N
MW481.71 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate

tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate (PubChem CID 164534961) has the molecular formula C28H39NO4Si and a molecular weight of 481.71 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate
PubChem CID164534961
Molecular FormulaC28H39NO4Si
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC Nametert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1CO[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39NO4Si/c1-22-18-29(26(30)33-27(2,3)4)19-23(31-20-22)21-32-34(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23H,1,18-21H2,2-7H3/t23-/m1/s1
InChIKeyBCUOLAWGTGEPOU-HSZRJFAPSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 2-O-ethyl (6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholine-2,4-dicarboxylate
CID 140876036
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate
CID 164561704
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
tert-butyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxomorpholine-4-carboxylate
CID 77297161
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 178077601
tert-butyl-[[(6R)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methoxy]-diphenylsilane
CID 90424169
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl (2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dideuterio-5-hydroxypyrrolidine-1-carboxylate
CID 10994149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate (CID 164534961) is tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate is C=C1CO[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate?
The InChIKey is BCUOLAWGTGEPOU-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39NO4Si/c1-22-18-29(26(30)33-27(2,3)4)19-23(31-20-22)21-32-34(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23H,1,18-21H2,2-7H3/t23-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate?
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate has a molecular weight of 481.71 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 164534961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).