5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide

C22H31BN2O4 — CID 162725070

IUPAC5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C22H31BN2O4/c1-14-11-16(23-28-21(5,6)22(7,8)29-23)10-9-15(14)13-24-19(26)17-12-18(27-25-17)20(2,3)4/h9-12H,13H2,1-8H3,(H,24,26)
InChIKeyZHKJSDJNLPETCX-UHFFFAOYSA-N
MW398.31 g/mol
LogP3.51
Rot. Bonds4

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

5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 162725070) has the molecular formula C22H31BN2O4 and a molecular weight of 398.31 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID162725070
Molecular FormulaC22H31BN2O4
Molecular Weight398.31 g/mol
Exact Mass398.24
IUPAC Name5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C22H31BN2O4/c1-14-11-16(23-28-21(5,6)22(7,8)29-23)10-9-15(14)13-24-19(26)17-12-18(27-25-17)20(2,3)4/h9-12H,13H2,1-8H3,(H,24,26)
InChIKeyZHKJSDJNLPETCX-UHFFFAOYSA-N
XLogP3.51
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.51
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

tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725275
(2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 162725371
3-tert-butyl-N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane
CID 171803793
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
3-tert-butyl-N-[[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803603
5-[[(5-tert-butyl-1,2-oxazole-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226259
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 70958583
tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloro-5-methylpyrimidine
CID 161443949

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide (CID 162725070) is 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1cc(C(C)(C)C)on1.
What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is ZHKJSDJNLPETCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN2O4/c1-14-11-16(23-28-21(5,6)22(7,8)29-23)10-9-15(14)13-24-19(26)17-12-18(27-25-17)20(2,3)4/h9-12H,13H2,1-8H3,(H,24,26).
What are the key properties of 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide?
5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 398.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162725070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).