tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C20H28BF2NO5 — CID 170809542

IUPACtert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1c(F)cc(O)cc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BF2NO5/c1-18(2,3)27-17(26)24-11-12(21-28-19(4,5)20(6,7)29-21)8-14-15(22)9-13(25)10-16(14)23/h8-10,25H,11H2,1-7H3,(H,24,26)
InChIKeyMKHBFCPMKBBJTE-UHFFFAOYSA-N
MW411.25 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809542) has the molecular formula C20H28BF2NO5 and a molecular weight of 411.25 g/mol. Its IUPAC name is tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809542
Molecular FormulaC20H28BF2NO5
Molecular Weight411.25 g/mol
Exact Mass411.20
IUPAC Nametert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1c(F)cc(O)cc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BF2NO5/c1-18(2,3)27-17(26)24-11-12(21-28-19(4,5)20(6,7)29-21)8-14-15(22)9-13(25)10-16(14)23/h8-10,25H,11H2,1-7H3,(H,24,26)
InChIKeyMKHBFCPMKBBJTE-UHFFFAOYSA-N
XLogP4.21
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809895
tert-butyl N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809539
tert-butyl N-[3-(4-chloro-2,6-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809414
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
tert-butyl N-[3-(2-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809125
tert-butyl N-[3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
tert-butyl N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810517
tert-butyl N-[3-(3-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809071
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-(4-fluoro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809542) is tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1c(F)cc(O)cc1F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is MKHBFCPMKBBJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BF2NO5/c1-18(2,3)27-17(26)24-11-12(21-28-19(4,5)20(6,7)29-21)8-14-15(22)9-13(25)10-16(14)23/h8-10,25H,11H2,1-7H3,(H,24,26).
What are the key properties of tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 411.25 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).