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

C17H26BNO4 — CID 2773617

IUPACtert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKeyANQAOGOIWVMGCH-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.33
Rot. Bonds2

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

tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 2773617) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID2773617
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKeyANQAOGOIWVMGCH-UHFFFAOYSA-N
XLogP3.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carbanilic acid, 1,1-dimethyl-2-propynyl ester
CID 22717
(3-Boc-aminophenyl)boronic acid
CID 2773228
N-(tert-Butoxycarbonyl)-1,2-phenylenediamine
CID 676311
t-Butyl carbanilate
CID 137930
Carbanilic acid, 3-methyl-1-pentyn-3-yl ester
CID 36151
tert-Butyl (4-aminophenyl)carbamate
CID 688611
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 2734617
4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide
CID 2734619
tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 2773231
tert-butyl N-(4-iodophenyl)carbamate
CID 2773612
Tert-butyl 2-fluorophenylcarbamate
CID 4935500
N-Boc-2-iodoaniline
CID 10245369

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]carbamate?
The IUPAC name of tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 2773617) is tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(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]carbamate?
The InChIKey is ANQAOGOIWVMGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 319.21 g/mol, XLogP of 3.33, 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 2773617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).