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

C21H31BF3NO5 — CID 162623448

IUPACtert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCCN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31BF3NO5/c1-9-26(17(27)29-18(2,3)4)13-14-10-11-15(12-16(14)28-21(23,24)25)22-30-19(5,6)20(7,8)31-22/h10-12H,9,13H2,1-8H3
InChIKeyHDNRCGJNQYNTRO-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.64
Rot. Bonds5

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

tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 162623448) has the molecular formula C21H31BF3NO5 and a molecular weight of 445.29 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID162623448
Molecular FormulaC21H31BF3NO5
Molecular Weight445.29 g/mol
Exact Mass445.22
IUPAC Nametert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCCN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31BF3NO5/c1-9-26(17(27)29-18(2,3)4)13-14-10-11-15(12-16(14)28-21(23,24)25)22-30-19(5,6)20(7,8)31-22/h10-12H,9,13H2,1-8H3
InChIKeyHDNRCGJNQYNTRO-UHFFFAOYSA-N
XLogP4.64
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.64
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-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623449
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-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 70646195
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815853
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate
CID 20806729
tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate
CID 90391075
CID 175457600
CID 175457600
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate (CID 162623448) is tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate is CCN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is HDNRCGJNQYNTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BF3NO5/c1-9-26(17(27)29-18(2,3)4)13-14-10-11-15(12-16(14)28-21(23,24)25)22-30-19(5,6)20(7,8)31-22/h10-12H,9,13H2,1-8H3.
What are the key properties of tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 445.29 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 162623448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).