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

C21H33BFNO4 — CID 139292210

IUPACtert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33BFNO4/c1-14(2)24(18(25)26-19(3,4)5)13-15-10-16(12-17(23)11-15)22-27-20(6,7)21(8,9)28-22/h10-12,14H,13H2,1-9H3
InChIKeySQBLJZORJNJYAY-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.27
Rot. Bonds4

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

tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate (PubChem CID 139292210) has the molecular formula C21H33BFNO4 and a molecular weight of 393.31 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
PubChem CID139292210
Molecular FormulaC21H33BFNO4
Molecular Weight393.31 g/mol
Exact Mass393.25
IUPAC Nametert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33BFNO4/c1-14(2)24(18(25)26-19(3,4)5)13-15-10-16(12-17(23)11-15)22-27-20(6,7)21(8,9)28-22/h10-12,14H,13H2,1-9H3
InChIKeySQBLJZORJNJYAY-UHFFFAOYSA-N
XLogP4.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158175181
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
tert-butyl N-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58688453
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
CID 69080435
tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176508282
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123570528
tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate
CID 174028047
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine
CID 113250301
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate (CID 139292210) is tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate is CC(C)N(Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is SQBLJZORJNJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BFNO4/c1-14(2)24(18(25)26-19(3,4)5)13-15-10-16(12-17(23)11-15)22-27-20(6,7)21(8,9)28-22/h10-12,14H,13H2,1-9H3.
What are the key properties of tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 393.31 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 139292210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).