tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate

C18H34N2O4Si — CID 171613408

IUPACtert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(C(C#N)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34N2O4Si/c1-17(2,3)23-16(21)20-9-10-22-13-14(12-20)15(11-19)24-25(7,8)18(4,5)6/h14-15H,9-10,12-13H2,1-8H3
InChIKeyZDEWZMVXBWLHMY-UHFFFAOYSA-N
MW370.57 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate

tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate (PubChem CID 171613408) has the molecular formula C18H34N2O4Si and a molecular weight of 370.57 g/mol. Its IUPAC name is tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate
PubChem CID171613408
Molecular FormulaC18H34N2O4Si
Molecular Weight370.57 g/mol
Exact Mass370.23
IUPAC Nametert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(C(C#N)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34N2O4Si/c1-17(2,3)23-16(21)20-9-10-22-13-14(12-20)15(11-19)24-25(7,8)18(4,5)6/h14-15H,9-10,12-13H2,1-8H3
InChIKeyZDEWZMVXBWLHMY-UHFFFAOYSA-N
XLogP3.78
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]piperidine-1-carboxylate
CID 171613411
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
CID 170903584
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate
CID 178068955
tert-butyl 3-[hydrazinyl(oxan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107139935
tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate
CID 91132980
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
CID 159511906
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476
tert-butyl (3R)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxypropyl]piperidine-1-carboxylate
CID 171613128
tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate
CID 171613504
tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
CID 130114876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate (CID 171613408) is tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC(C(C#N)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is ZDEWZMVXBWLHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4Si/c1-17(2,3)23-16(21)20-9-10-22-13-14(12-20)15(11-19)24-25(7,8)18(4,5)6/h14-15H,9-10,12-13H2,1-8H3.
What are the key properties of tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 370.57 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 171613408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).