tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate

C19H28BClFNO4 — CID 174028047

IUPACtert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate
SMILESCc1cc(CN(C)C(=O)OC(C)(C)C)cc(F)c1B1OC(C)(C)C(C)(Cl)O1
InChIInChI=1S/C19H28BClFNO4/c1-12-9-13(11-23(8)16(24)25-17(2,3)4)10-14(22)15(12)20-26-18(5,6)19(7,21)27-20/h9-10H,11H2,1-8H3
InChIKeyGTSHPFPEUKQHTO-UHFFFAOYSA-N
MW399.70 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate (PubChem CID 174028047) has the molecular formula C19H28BClFNO4 and a molecular weight of 399.70 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate
PubChem CID174028047
Molecular FormulaC19H28BClFNO4
Molecular Weight399.70 g/mol
Exact Mass399.18
IUPAC Nametert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate
SMILESCc1cc(CN(C)C(=O)OC(C)(C)C)cc(F)c1B1OC(C)(C)C(C)(Cl)O1
InChIInChI=1S/C19H28BClFNO4/c1-12-9-13(11-23(8)16(24)25-17(2,3)4)10-14(22)15(12)20-26-18(5,6)19(7,21)27-20/h9-10H,11H2,1-8H3
InChIKeyGTSHPFPEUKQHTO-UHFFFAOYSA-N
XLogP3.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120
2-(dimethylamino)-N-[3-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 174027999
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-[[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-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
CID 90175986
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol
CID 70655093
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate is Cc1cc(CN(C)C(=O)OC(C)(C)C)cc(F)c1B1OC(C)(C)C(C)(Cl)O1.
What is the InChIKey of tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate?
The InChIKey is GTSHPFPEUKQHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BClFNO4/c1-12-9-13(11-23(8)16(24)25-17(2,3)4)10-14(22)15(12)20-26-18(5,6)19(7,21)27-20/h9-10H,11H2,1-8H3.
What are the key properties of tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate has a molecular weight of 399.70 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-chloro-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-fluoro-5-methylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 174028047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).