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

C18H28BNO4 — CID 2760591

IUPACtert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21)
InChIKeyANBFXKONRFZJAO-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.01
Rot. Bonds3

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

tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 2760591) has the molecular formula C18H28BNO4 and a molecular weight of 333.24 g/mol. Its IUPAC name is tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
PubChem CID2760591
Molecular FormulaC18H28BNO4
Molecular Weight333.24 g/mol
Exact Mass333.21
IUPAC Nametert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21)
InChIKeyANBFXKONRFZJAO-UHFFFAOYSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.01
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-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 2760591) is tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The InChIKey is ANBFXKONRFZJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21).
What are the key properties of tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 333.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 2760591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).