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

C24H32BNO5 — CID 59418728

IUPACtert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C24H32BNO5/c1-22(2,3)29-21(27)26-19-12-9-13-20(15-19)28-16-17-10-8-11-18(14-17)25-30-23(4,5)24(6,7)31-25/h8-15H,16H2,1-7H3,(H,26,27)
InChIKeyWUAXBXJFUDYXJI-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.91
Rot. Bonds5

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

tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate (PubChem CID 59418728) has the molecular formula C24H32BNO5 and a molecular weight of 425.33 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
PubChem CID59418728
Molecular FormulaC24H32BNO5
Molecular Weight425.33 g/mol
Exact Mass425.24
IUPAC Nametert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C24H32BNO5/c1-22(2,3)29-21(27)26-19-12-9-13-20(15-19)28-16-17-10-8-11-18(14-17)25-30-23(4,5)24(6,7)31-25/h8-15H,16H2,1-7H3,(H,26,27)
InChIKeyWUAXBXJFUDYXJI-UHFFFAOYSA-N
XLogP4.91
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942
tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
CID 156717684
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
tert-butyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 156784847
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 165145128
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate
CID 90391075
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate (CID 59418728) is tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate?
The InChIKey is WUAXBXJFUDYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO5/c1-22(2,3)29-21(27)26-19-12-9-13-20(15-19)28-16-17-10-8-11-18(14-17)25-30-23(4,5)24(6,7)31-25/h8-15H,16H2,1-7H3,(H,26,27).
What are the key properties of tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate?
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate has a molecular weight of 425.33 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate is sourced from PubChem (CID 59418728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).