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

C22H29BF3NO5 — CID 170810334

IUPACtert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cccc(C(=O)C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H29BF3NO5/c1-19(2,3)30-18(29)27-13-16(23-31-20(4,5)21(6,7)32-23)12-14-9-8-10-15(11-14)17(28)22(24,25)26/h8-12H,13H2,1-7H3,(H,27,29)
InChIKeyQUTYBVJOHIFCDD-UHFFFAOYSA-N
MW455.28 g/mol
LogP4.97
Rot. Bonds5

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

tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate (PubChem CID 170810334) has the molecular formula C22H29BF3NO5 and a molecular weight of 455.28 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate
PubChem CID170810334
Molecular FormulaC22H29BF3NO5
Molecular Weight455.28 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cccc(C(=O)C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H29BF3NO5/c1-19(2,3)30-18(29)27-13-16(23-31-20(4,5)21(6,7)32-23)12-14-9-8-10-15(11-14)17(28)22(24,25)26/h8-12H,13H2,1-7H3,(H,27,29)
InChIKeyQUTYBVJOHIFCDD-UHFFFAOYSA-N
XLogP4.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170815221
tert-butyl N-[3-[3-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809208
tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809110
tert-butyl N-[3-(3-cyanophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809310
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-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
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-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810474
tert-butyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809707
tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809897
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate (CID 170810334) is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cccc(C(=O)C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is QUTYBVJOHIFCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BF3NO5/c1-19(2,3)30-18(29)27-13-16(23-31-20(4,5)21(6,7)32-23)12-14-9-8-10-15(11-14)17(28)22(24,25)26/h8-12H,13H2,1-7H3,(H,27,29).
What are the key properties of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 455.28 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 170810334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).