tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C20H29BrN2O4 — CID 144863027

IUPACtert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(Cc1ccc(Br)cc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrN2O4.C2H6/c1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)11-12-7-8-14(19)9-13(12)10-20;1-2/h7-9H,11H2,1-6H3;1-2H3
InChIKeyAQJQDRQWUZRJEY-UHFFFAOYSA-N
MW441.37 g/mol
LogP6.02
Rot. Bonds2

About tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 144863027) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID144863027
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Nametert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(Cc1ccc(Br)cc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrN2O4.C2H6/c1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)11-12-7-8-14(19)9-13(12)10-20;1-2/h7-9H,11H2,1-6H3;1-2H3
InChIKeyAQJQDRQWUZRJEY-UHFFFAOYSA-N
XLogP6.02
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 144863027) is tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is CC.CC(C)(C)OC(=O)N(Cc1ccc(Br)cc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is AQJQDRQWUZRJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4.C2H6/c1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)11-12-7-8-14(19)9-13(12)10-20;1-2/h7-9H,11H2,1-6H3;1-2H3.
What are the key properties of tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 441.37 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 144863027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).