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

C18H28BNO4 — CID 71007260

IUPACtert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H28BNO4/c1-12-9-13(19-23-17(5,6)18(7,8)24-19)11-14(10-12)20-15(21)22-16(2,3)4/h9-11H,1-8H3,(H,20,21)
InChIKeyKSZKPTFZNNBPJW-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.64
Rot. Bonds2

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

tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 71007260) has the molecular formula C18H28BNO4 and a molecular weight of 333.24 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID71007260
Molecular FormulaC18H28BNO4
Molecular Weight333.24 g/mol
Exact Mass333.21
IUPAC Nametert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H28BNO4/c1-12-9-13(19-23-17(5,6)18(7,8)24-19)11-14(10-12)20-15(21)22-16(2,3)4/h9-11H,1-8H3,(H,20,21)
InChIKeyKSZKPTFZNNBPJW-UHFFFAOYSA-N
XLogP3.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.64
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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 71007260) is tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is KSZKPTFZNNBPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO4/c1-12-9-13(19-23-17(5,6)18(7,8)24-19)11-14(10-12)20-15(21)22-16(2,3)4/h9-11H,1-8H3,(H,20,21).
What are the key properties of tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 333.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 71007260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).