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

C19H29BFNO5 — CID 162438360

IUPACtert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BFNO5/c1-17(2,3)25-16(23)22-10-11-24-15-9-8-13(21)12-14(15)20-26-18(4,5)19(6,7)27-20/h8-9,12H,10-11H2,1-7H3,(H,22,23)
InChIKeyTYHYTMKAKCEEEJ-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.03
Rot. Bonds5

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

tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate (PubChem CID 162438360) has the molecular formula C19H29BFNO5 and a molecular weight of 381.25 g/mol. Its IUPAC name is tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
PubChem CID162438360
Molecular FormulaC19H29BFNO5
Molecular Weight381.25 g/mol
Exact Mass381.21
IUPAC Nametert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BFNO5/c1-17(2,3)25-16(23)22-10-11-24-15-9-8-13(21)12-14(15)20-26-18(4,5)19(6,7)27-20/h8-9,12H,10-11H2,1-7H3,(H,22,23)
InChIKeyTYHYTMKAKCEEEJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 146026892
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 172851682
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
CID 170985629
tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 15553237
tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate
CID 145224630
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate (CID 162438360) is tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
The InChIKey is TYHYTMKAKCEEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO5/c1-17(2,3)25-16(23)22-10-11-24-15-9-8-13(21)12-14(15)20-26-18(4,5)19(6,7)27-20/h8-9,12H,10-11H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate has a molecular weight of 381.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 162438360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).