tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate

C18H24N2O4 — CID 176722790

IUPACtert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate
SMILESCC(C)(C)NC(=O)OCc1ccc(C#N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-17(2,3)20-16(22)23-11-13-8-7-12(10-19)9-14(13)15(21)24-18(4,5)6/h7-9H,11H2,1-6H3,(H,20,22)
InChIKeyHWGFFLRCHVMURG-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate

tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate (PubChem CID 176722790) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate.

Molecular Properties

Compound Nametert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate
PubChem CID176722790
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate
SMILESCC(C)(C)NC(=O)OCc1ccc(C#N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-17(2,3)20-16(22)23-11-13-8-7-12(10-19)9-14(13)15(21)24-18(4,5)6/h7-9H,11H2,1-6H3,(H,20,22)
InChIKeyHWGFFLRCHVMURG-UHFFFAOYSA-N
XLogP3.54
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate?
The IUPAC name of tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate (CID 176722790) is tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate.
What is the SMILES notation for tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate?
The canonical SMILES for tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate is CC(C)(C)NC(=O)OCc1ccc(C#N)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate?
The InChIKey is HWGFFLRCHVMURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-17(2,3)20-16(22)23-11-13-8-7-12(10-19)9-14(13)15(21)24-18(4,5)6/h7-9H,11H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate?
tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate has a molecular weight of 332.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate is sourced from PubChem (CID 176722790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).