tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate

C23H37BFN3O4 — CID 174156935

IUPACtert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate
SMILESC/N=C(\CCCN(C)C(=O)OC(C)(C)C)c1c(N)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H37BFN3O4/c1-21(2,3)30-20(29)28(9)12-10-11-18(27-8)19-16(13-15(25)14-17(19)26)24-31-22(4,5)23(6,7)32-24/h13-14H,10-12,26H2,1-9H3/b27-18+
InChIKeyQSCAADRBQAGGMK-OVVQPSECSA-N
MW449.38 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate

tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate (PubChem CID 174156935) has the molecular formula C23H37BFN3O4 and a molecular weight of 449.38 g/mol. Its IUPAC name is tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate
PubChem CID174156935
Molecular FormulaC23H37BFN3O4
Molecular Weight449.38 g/mol
Exact Mass449.29
IUPAC Nametert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate
SMILESC/N=C(\CCCN(C)C(=O)OC(C)(C)C)c1c(N)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H37BFN3O4/c1-21(2,3)30-20(29)28(9)12-10-11-18(27-8)19-16(13-15(25)14-17(19)26)24-31-22(4,5)23(6,7)32-24/h13-14H,10-12,26H2,1-9H3/b27-18+
InChIKeyQSCAADRBQAGGMK-OVVQPSECSA-N
XLogP3.77
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate (CID 174156935) is tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate is C/N=C(\CCCN(C)C(=O)OC(C)(C)C)c1c(N)cc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate?
The InChIKey is QSCAADRBQAGGMK-OVVQPSECSA-N. The full InChI is InChI=1S/C23H37BFN3O4/c1-21(2,3)30-20(29)28(9)12-10-11-18(27-8)19-16(13-15(25)14-17(19)26)24-31-22(4,5)23(6,7)32-24/h13-14H,10-12,26H2,1-9H3/b27-18+.
What are the key properties of tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate?
tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate has a molecular weight of 449.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate is sourced from PubChem (CID 174156935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).