tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane

C21H38BFN4O4 — CID 171110702

IUPACtert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane
SMILESCC(Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)nn1)NC(=O)OC(C)(C)C.CCC
InChIInChI=1S/C18H30BFN4O4.C3H8/c1-12(21-15(25)26-16(2,3)4)10-24-11-13(22-23-24)9-14(20)19-27-17(5,6)18(7,8)28-19;1-3-2/h9,11-12H,10H2,1-8H3,(H,21,25);3H2,1-2H3
InChIKeyOVAYNNXDJFFGII-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane

tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane (PubChem CID 171110702) has the molecular formula C21H38BFN4O4 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane
PubChem CID171110702
Molecular FormulaC21H38BFN4O4
Molecular Weight440.37 g/mol
Exact Mass440.30
IUPAC Nametert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane
SMILESCC(Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)nn1)NC(=O)OC(C)(C)C.CCC
InChIInChI=1S/C18H30BFN4O4.C3H8/c1-12(21-15(25)26-16(2,3)4)10-24-11-13(22-23-24)9-14(20)19-27-17(5,6)18(7,8)28-19;1-3-2/h9,11-12H,10H2,1-8H3,(H,21,25);3H2,1-2H3
InChIKeyOVAYNNXDJFFGII-UHFFFAOYSA-N
XLogP4.55
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
CID 171110676
tert-butyl N-[1-[4-(2-hydroxy-2-methylbutyl)triazol-1-yl]propan-2-yl]carbamate
CID 126827719
1-[(1-fluorocyclohexyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109826
1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one
CID 171110653
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
CID 171110711
2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
CID 171110688
1-(3,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110800
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110803
tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate
CID 102137466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane?
The IUPAC name of tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane (CID 171110702) is tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane.
What is the SMILES notation for tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane?
The canonical SMILES for tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane is CC(Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)nn1)NC(=O)OC(C)(C)C.CCC.
What is the InChIKey of tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane?
The InChIKey is OVAYNNXDJFFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BFN4O4.C3H8/c1-12(21-15(25)26-16(2,3)4)10-24-11-13(22-23-24)9-14(20)19-27-17(5,6)18(7,8)28-19;1-3-2/h9,11-12H,10H2,1-8H3,(H,21,25);3H2,1-2H3.
What are the key properties of tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane?
tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane has a molecular weight of 440.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane is sourced from PubChem (CID 171110702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).