tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane

C39H62B3BrN2O10 — CID 159017479

IUPACtert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(B2OCC(C)(C)CO2)OC1.Cc1cc(NC(=O)OC(C)(C)C)ccc1B1OCC(C)(C)CO1.Cc1cc(NC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C17H26BNO4.C12H16BrNO2.C10H20B2O4/c1-12-9-13(19-15(20)23-16(2,3)4)7-8-14(12)18-21-10-17(5,6)11-22-18;1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h7-9H,10-11H2,1-6H3,(H,19,20);5-7H,1-4H3,(H,14,15);5-8H2,1-4H3
InChIKeyJTGSZLJWABLUFD-UHFFFAOYSA-N
MW831.27 g/mol
LogP8.40
Rot. Bonds4

About tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane

tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 159017479) has the molecular formula C39H62B3BrN2O10 and a molecular weight of 831.27 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID159017479
Molecular FormulaC39H62B3BrN2O10
Molecular Weight831.27 g/mol
Exact Mass830.39
IUPAC Nametert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(B2OCC(C)(C)CO2)OC1.Cc1cc(NC(=O)OC(C)(C)C)ccc1B1OCC(C)(C)CO1.Cc1cc(NC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C17H26BNO4.C12H16BrNO2.C10H20B2O4/c1-12-9-13(19-15(20)23-16(2,3)4)7-8-14(12)18-21-10-17(5,6)11-22-18;1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h7-9H,10-11H2,1-6H3,(H,19,20);5-7H,1-4H3,(H,14,15);5-8H2,1-4H3
InChIKeyJTGSZLJWABLUFD-UHFFFAOYSA-N
XLogP8.40
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.27
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane with MolForge

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Related Compounds

tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
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CID 113036118
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
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tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
CID 164562081
CID 164562081
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
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tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 159017479) is tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(B2OCC(C)(C)CO2)OC1.Cc1cc(NC(=O)OC(C)(C)C)ccc1B1OCC(C)(C)CO1.Cc1cc(NC(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is JTGSZLJWABLUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4.C12H16BrNO2.C10H20B2O4/c1-12-9-13(19-15(20)23-16(2,3)4)7-8-14(12)18-21-10-17(5,6)11-22-18;1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h7-9H,10-11H2,1-6H3,(H,19,20);5-7H,1-4H3,(H,14,15);5-8H2,1-4H3.
What are the key properties of tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 831.27 g/mol, XLogP of 8.40, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 159017479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).