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

C20H32BNO6 — CID 15553237

IUPACtert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCCOCOc1ccc(NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BNO6/c1-9-24-13-25-16-11-10-14(22-17(23)26-18(2,3)4)12-15(16)21-27-19(5,6)20(7,8)28-21/h10-12H,9,13H2,1-8H3,(H,22,23)
InChIKeyODGLEVBOQOLHPI-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.71
Rot. Bonds6

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

tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 15553237) has the molecular formula C20H32BNO6 and a molecular weight of 393.29 g/mol. Its IUPAC name is tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID15553237
Molecular FormulaC20H32BNO6
Molecular Weight393.29 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCCOCOc1ccc(NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BNO6/c1-9-24-13-25-16-11-10-14(22-17(23)26-18(2,3)4)12-15(16)21-27-19(5,6)20(7,8)28-21/h10-12H,9,13H2,1-8H3,(H,22,23)
InChIKeyODGLEVBOQOLHPI-UHFFFAOYSA-N
XLogP3.71
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
CID 12067432
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
CID 156717684
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 177164578
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66893444
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
tert-butyl N-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398510
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 15553237) is tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CCOCOc1ccc(NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is ODGLEVBOQOLHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO6/c1-9-24-13-25-16-11-10-14(22-17(23)26-18(2,3)4)12-15(16)21-27-19(5,6)20(7,8)28-21/h10-12H,9,13H2,1-8H3,(H,22,23).
What are the key properties of tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 393.29 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 15553237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).