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

C17H25BFNO4 — CID 86810446

IUPACtert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H25BFNO4/c1-15(2,3)22-14(21)20-11-8-9-13(19)12(10-11)18-23-16(4,5)17(6,7)24-18/h8-10H,1-7H3,(H,20,21)
InChIKeyJWYMEKZRPHNWGS-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.47
Rot. Bonds2

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

tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 86810446) has the molecular formula C17H25BFNO4 and a molecular weight of 337.20 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID86810446
Molecular FormulaC17H25BFNO4
Molecular Weight337.20 g/mol
Exact Mass337.19
IUPAC Nametert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H25BFNO4/c1-15(2,3)22-14(21)20-11-8-9-13(19)12(10-11)18-23-16(4,5)17(6,7)24-18/h8-10H,1-7H3,(H,20,21)
InChIKeyJWYMEKZRPHNWGS-UHFFFAOYSA-N
XLogP3.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 86810446) is tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is JWYMEKZRPHNWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO4/c1-15(2,3)22-14(21)20-11-8-9-13(19)12(10-11)18-23-16(4,5)17(6,7)24-18/h8-10H,1-7H3,(H,20,21).
What are the key properties of tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 337.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 86810446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).