benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate

C17H24N2O2Si — CID 102450192

IUPACbenzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate
SMILESC=C(C(=[N+]=[N-])C(=O)OCc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H24N2O2Si/c1-13(22(5,6)17(2,3)4)15(19-18)16(20)21-12-14-10-8-7-9-11-14/h7-11H,1,12H2,2-6H3
InChIKeyBAFNYHNFFBBQHJ-UHFFFAOYSA-N
MW316.48 g/mol
LogP4.00
Rot. Bonds5

About benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate

benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate (PubChem CID 102450192) has the molecular formula C17H24N2O2Si and a molecular weight of 316.48 g/mol. Its IUPAC name is benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate.

Molecular Properties

Compound Namebenzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate
PubChem CID102450192
Molecular FormulaC17H24N2O2Si
Molecular Weight316.48 g/mol
Exact Mass316.16
IUPAC Namebenzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate
SMILESC=C(C(=[N+]=[N-])C(=O)OCc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H24N2O2Si/c1-13(22(5,6)17(2,3)4)15(19-18)16(20)21-12-14-10-8-7-9-11-14/h7-11H,1,12H2,2-6H3
InChIKeyBAFNYHNFFBBQHJ-UHFFFAOYSA-N
XLogP4.00
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
benzyl 2-diazo-5-methyl-3-oxohexanoate
CID 76539121
benzyl 2-diazo-3-oxo-5-phenylpentanoate
CID 101341598
benzyl 2-triethylsilylprop-2-enoate
CID 139634273
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
benzyl 3-diazo-2-oxopropanoate
CID 75236887
dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate
CID 178072119

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate?
The IUPAC name of benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate (CID 102450192) is benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate.
What is the SMILES notation for benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate?
The canonical SMILES for benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate is C=C(C(=[N+]=[N-])C(=O)OCc1ccccc1)[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate?
The InChIKey is BAFNYHNFFBBQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2Si/c1-13(22(5,6)17(2,3)4)15(19-18)16(20)21-12-14-10-8-7-9-11-14/h7-11H,1,12H2,2-6H3.
What are the key properties of benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate?
benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate has a molecular weight of 316.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate is sourced from PubChem (CID 102450192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).