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

C20H31BFNO5 — CID 163359286

IUPACtert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BFNO5/c1-18(2,3)26-17(24)23-12-9-13-25-15-11-8-10-14(22)16(15)21-27-19(4,5)20(6,7)28-21/h8,10-11H,9,12-13H2,1-7H3,(H,23,24)
InChIKeyONKRYAYUGKMHMT-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.42
Rot. Bonds6

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

tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate (PubChem CID 163359286) has the molecular formula C20H31BFNO5 and a molecular weight of 395.28 g/mol. Its IUPAC name is tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
PubChem CID163359286
Molecular FormulaC20H31BFNO5
Molecular Weight395.28 g/mol
Exact Mass395.23
IUPAC Nametert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BFNO5/c1-18(2,3)26-17(24)23-12-9-13-25-15-11-8-10-14(22)16(15)21-27-19(4,5)20(6,7)28-21/h8,10-11H,9,12-13H2,1-7H3,(H,23,24)
InChIKeyONKRYAYUGKMHMT-UHFFFAOYSA-N
XLogP3.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.42
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'}

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Related Compounds

tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 158191305
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
2-(2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594171
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-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate
CID 175686691
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
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-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate (CID 163359286) is tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cccc(F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
The InChIKey is ONKRYAYUGKMHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BFNO5/c1-18(2,3)26-17(24)23-12-9-13-25-15-11-8-10-14(22)16(15)21-27-19(4,5)20(6,7)28-21/h8,10-11H,9,12-13H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate has a molecular weight of 395.28 g/mol, XLogP of 3.42, 6 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-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate is sourced from PubChem (CID 163359286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).