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

C18H27BFNO4 — CID 176912762

IUPACtert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BFNO4/c1-11-9-13(20)12(19-24-17(5,6)18(7,8)25-19)10-14(11)21-15(22)23-16(2,3)4/h9-10H,1-8H3,(H,21,22)
InChIKeyZLWITBKZNLGCMN-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.78
Rot. Bonds2

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

tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 176912762) has the molecular formula C18H27BFNO4 and a molecular weight of 351.23 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID176912762
Molecular FormulaC18H27BFNO4
Molecular Weight351.23 g/mol
Exact Mass351.20
IUPAC Nametert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BFNO4/c1-11-9-13(20)12(19-24-17(5,6)18(7,8)25-19)10-14(11)21-15(22)23-16(2,3)4/h9-10H,1-8H3,(H,21,22)
InChIKeyZLWITBKZNLGCMN-UHFFFAOYSA-N
XLogP3.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 2734617
tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 2773231
tert-butyl N-(2-methylphenyl)carbamate
CID 9815662
3-(tert-Butoxycarbonylamino)phenyl-boronic acid pinacol ester
CID 2773617
(3-Boc-amino-4-methylphenyl)boronic acid
CID 5173718
Tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)phenylcarbamate
CID 22346775
tert-Butyl (5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 46737997
tert-Butyl (3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 53217224
tert-butyl N-(3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 71007260
tert-butyl N-(2-(aminomethyl)-4-fluorophenyl)carbamate
CID 82015885
tert-Butyl (4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 86810446
tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate
CID 99770422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 176912762) is tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is ZLWITBKZNLGCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFNO4/c1-11-9-13(20)12(19-24-17(5,6)18(7,8)25-19)10-14(11)21-15(22)23-16(2,3)4/h9-10H,1-8H3,(H,21,22).
What are the key properties of tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 351.23 g/mol, XLogP of 3.78, 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-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 176912762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).