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

C24H39BFN3O4 — CID 170611420

IUPACtert-butyl N-[4-[4-fluoro-2-(methylamino)-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(NC)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H39BFN3O4/c1-22(2,3)31-21(30)29(10)13-11-12-18(27-8)20-17(14-16(26)15-19(20)28-9)25-32-23(4,5)24(6,7)33-25/h14-15,28H,11-13H2,1-10H3/b27-18+
InChIKeyGPLUQGBLFFJVSE-OVVQPSECSA-N
MW463.40 g/mol
LogP4.23
Rot. Bonds7

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

tert-butyl N-[4-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate (PubChem CID 170611420) has the molecular formula C24H39BFN3O4 and a molecular weight of 463.40 g/mol. Its IUPAC name is tert-butyl N-[4-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate
PubChem CID170611420
Molecular FormulaC24H39BFN3O4
Molecular Weight463.40 g/mol
Exact Mass463.30
IUPAC Nametert-butyl N-[4-[4-fluoro-2-(methylamino)-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(NC)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H39BFN3O4/c1-22(2,3)31-21(30)29(10)13-11-12-18(27-8)20-17(14-16(26)15-19(20)28-9)25-32-23(4,5)24(6,7)33-25/h14-15,28H,11-13H2,1-10H3/b27-18+
InChIKeyGPLUQGBLFFJVSE-OVVQPSECSA-N
XLogP4.23
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]methyl]carbamate
CID 68069610
tert-butyl N-[2-[2-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl]carbamate
CID 144372671
tert-Butyl (5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 145083260
3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145094827
CID 170611503
CID 170611503
5-fluoro-2-methanimidoyl-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 173857804
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
Tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
CID 176700526
tert-butyl N-[4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 176912762
[5-Fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid
CID 178042795
4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 178153882
tert-butyl (2S,4S)-4-fluoro-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-fluoro-2-(methylamino)-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-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate (CID 170611420) is tert-butyl N-[4-[4-fluoro-2-(methylamino)-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-[4-fluoro-2-(methylamino)-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-[4-fluoro-2-(methylamino)-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(NC)cc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[4-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate?
The InChIKey is GPLUQGBLFFJVSE-OVVQPSECSA-N. The full InChI is InChI=1S/C24H39BFN3O4/c1-22(2,3)31-21(30)29(10)13-11-12-18(27-8)20-17(14-16(26)15-19(20)28-9)25-32-23(4,5)24(6,7)33-25/h14-15,28H,11-13H2,1-10H3/b27-18+.
What are the key properties of tert-butyl N-[4-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate?
tert-butyl N-[4-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate has a molecular weight of 463.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-fluoro-2-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate is sourced from PubChem (CID 170611420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).