tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate

C21H39NO3Si — CID 59249624

IUPACtert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/CC1(CO[Si](C)(C)C(C)(C)C)CC=CCC1
InChIInChI=1S/C21H39NO3Si/c1-19(2,3)25-18(23)16-22-15-14-21(12-10-9-11-13-21)17-24-26(7,8)20(4,5)6/h9-10,15H,11-14,16-17H2,1-8H3/b22-15+
InChIKeyKOSRKUROOHXBKM-PXLXIMEGSA-N
MW381.63 g/mol
LogP5.54
Rot. Bonds7

About tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate

tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate (PubChem CID 59249624) has the molecular formula C21H39NO3Si and a molecular weight of 381.63 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate
PubChem CID59249624
Molecular FormulaC21H39NO3Si
Molecular Weight381.63 g/mol
Exact Mass381.27
IUPAC Nametert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/CC1(CO[Si](C)(C)C(C)(C)C)CC=CCC1
InChIInChI=1S/C21H39NO3Si/c1-19(2,3)25-18(23)16-22-15-14-21(12-10-9-11-13-21)17-24-26(7,8)20(4,5)6/h9-10,15H,11-14,16-17H2,1-8H3/b22-15+
InChIKeyKOSRKUROOHXBKM-PXLXIMEGSA-N
XLogP5.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethylideneamino]acetate
CID 59249507
tert-butyl 2-[2-(3-ethyloxetan-3-yl)ethylideneamino]acetate
CID 59249544
tert-butyl 2-[2-(1-methylcyclohexyl)ethylideneamino]acetate
CID 59249351
methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylpentylidene]amino]acetate
CID 59249428
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904
tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate
CID 15882717
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 175251945
tert-butyl-[(2-ethyl-3,4-dihydropyran-2-yl)methoxy]-dimethylsilane
CID 58063687
tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate
CID 174013569
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl] formate
CID 88528246
methyl [1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanesulfonate
CID 175541314
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate?
The IUPAC name of tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate (CID 59249624) is tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate is CC(C)(C)OC(=O)C/N=C/CC1(CO[Si](C)(C)C(C)(C)C)CC=CCC1.
What is the InChIKey of tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate?
The InChIKey is KOSRKUROOHXBKM-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H39NO3Si/c1-19(2,3)25-18(23)16-22-15-14-21(12-10-9-11-13-21)17-24-26(7,8)20(4,5)6/h9-10,15H,11-14,16-17H2,1-8H3/b22-15+.
What are the key properties of tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate?
tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate has a molecular weight of 381.63 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate is sourced from PubChem (CID 59249624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).