tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

C19H30BNO4 — CID 20806728

IUPACtert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H30BNO4/c1-17(2,3)23-16(22)21-13-12-14-8-10-15(11-9-14)20-24-18(4,5)19(6,7)25-20/h8-11H,12-13H2,1-7H3,(H,21,22)
InChIKeyMGDIIQXOACAHIU-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 20806728) has the molecular formula C19H30BNO4 and a molecular weight of 347.26 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID20806728
Molecular FormulaC19H30BNO4
Molecular Weight347.26 g/mol
Exact Mass347.23
IUPAC Nametert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H30BNO4/c1-17(2,3)23-16(22)21-13-12-14-8-10-15(11-9-14)20-24-18(4,5)19(6,7)25-20/h8-11H,12-13H2,1-7H3,(H,21,22)
InChIKeyMGDIIQXOACAHIU-UHFFFAOYSA-N
XLogP3.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 20806728) is tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is MGDIIQXOACAHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4/c1-17(2,3)23-16(22)21-13-12-14-8-10-15(11-9-14)20-24-18(4,5)19(6,7)25-20/h8-11H,12-13H2,1-7H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 347.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 20806728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).