tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate

C23H30BF3N2O5 — CID 177027513

IUPACtert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate
SMILESCn1c(=O)c(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c2cc(CNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C23H30BF3N2O5/c1-20(2,3)32-19(31)28-12-13-9-10-15-14(11-13)16(23(25,26)27)17(18(30)29(15)8)24-33-21(4,5)22(6,7)34-24/h9-11H,12H2,1-8H3,(H,28,31)
InChIKeyQHQMVTZLKHVFTD-UHFFFAOYSA-N
MW482.31 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate

tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate (PubChem CID 177027513) has the molecular formula C23H30BF3N2O5 and a molecular weight of 482.31 g/mol. Its IUPAC name is tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate
PubChem CID177027513
Molecular FormulaC23H30BF3N2O5
Molecular Weight482.31 g/mol
Exact Mass482.22
IUPAC Nametert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate
SMILESCn1c(=O)c(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c2cc(CNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C23H30BF3N2O5/c1-20(2,3)32-19(31)28-12-13-9-10-15-14(11-13)16(23(25,26)27)17(18(30)29(15)8)24-33-21(4,5)22(6,7)34-24/h9-11H,12H2,1-8H3,(H,28,31)
InChIKeyQHQMVTZLKHVFTD-UHFFFAOYSA-N
XLogP3.88
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123568936
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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
CID 140797500
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68932738
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123924545
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 146026892
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 177195823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate (CID 177027513) is tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate is Cn1c(=O)c(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c2cc(CNC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate?
The InChIKey is QHQMVTZLKHVFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BF3N2O5/c1-20(2,3)32-19(31)28-12-13-9-10-15-14(11-13)16(23(25,26)27)17(18(30)29(15)8)24-33-21(4,5)22(6,7)34-24/h9-11H,12H2,1-8H3,(H,28,31).
What are the key properties of tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate?
tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate has a molecular weight of 482.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate is sourced from PubChem (CID 177027513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).