ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate

C21H30N2O3Si — CID 153437653

IUPACethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate
SMILES[C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1ccc(O[Si](C)(C)C(C)(C)C)c(C)c1
InChIInChI=1S/C21H30N2O3Si/c1-10-25-19(24)21(6,18(14-22)23-7)16-11-12-17(15(2)13-16)26-27(8,9)20(3,4)5/h11-13,18H,10H2,1-6,8-9H3
InChIKeyZSNMWPDLALGKIO-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.01
Rot. Bonds6

About ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate

ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate (PubChem CID 153437653) has the molecular formula C21H30N2O3Si and a molecular weight of 386.57 g/mol. Its IUPAC name is ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate
PubChem CID153437653
Molecular FormulaC21H30N2O3Si
Molecular Weight386.57 g/mol
Exact Mass386.20
IUPAC Nameethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate
SMILES[C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1ccc(O[Si](C)(C)C(C)(C)C)c(C)c1
InChIInChI=1S/C21H30N2O3Si/c1-10-25-19(24)21(6,18(14-22)23-7)16-11-12-17(15(2)13-16)26-27(8,9)20(3,4)5/h11-13,18H,10H2,1-6,8-9H3
InChIKeyZSNMWPDLALGKIO-UHFFFAOYSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate (CID 153437653) is ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate is [C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1ccc(O[Si](C)(C)C(C)(C)C)c(C)c1.
What is the InChIKey of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate?
The InChIKey is ZSNMWPDLALGKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3Si/c1-10-25-19(24)21(6,18(14-22)23-7)16-11-12-17(15(2)13-16)26-27(8,9)20(3,4)5/h11-13,18H,10H2,1-6,8-9H3.
What are the key properties of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate?
ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate has a molecular weight of 386.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate is sourced from PubChem (CID 153437653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).