tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate

C21H29BF3NO5 — CID 20806729

IUPACtert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H29BF3NO5/c1-18(2,3)29-17(28)26(16(27)21(23,24)25)13-12-14-8-10-15(11-9-14)22-30-19(4,5)20(6,7)31-22/h8-11H,12-13H2,1-7H3
InChIKeyADVWPFGWYGFETG-UHFFFAOYSA-N
MW443.27 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate

tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate (PubChem CID 20806729) has the molecular formula C21H29BF3NO5 and a molecular weight of 443.27 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate
PubChem CID20806729
Molecular FormulaC21H29BF3NO5
Molecular Weight443.27 g/mol
Exact Mass443.21
IUPAC Nametert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H29BF3NO5/c1-18(2,3)29-17(28)26(16(27)21(23,24)25)13-12-14-8-10-15(11-9-14)22-30-19(4,5)20(6,7)31-22/h8-11H,12-13H2,1-7H3
InChIKeyADVWPFGWYGFETG-UHFFFAOYSA-N
XLogP3.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
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-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 70646195
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;ethane
CID 144758421
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
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-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
CID 90175986
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane
CID 144630370
tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623448
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-butyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 75487100
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 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate
CID 123880835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate (CID 20806729) is tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate?
The InChIKey is ADVWPFGWYGFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BF3NO5/c1-18(2,3)29-17(28)26(16(27)21(23,24)25)13-12-14-8-10-15(11-9-14)22-30-19(4,5)20(6,7)31-22/h8-11H,12-13H2,1-7H3.
What are the key properties of tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate?
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate has a molecular weight of 443.27 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate is sourced from PubChem (CID 20806729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).