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

C21H32BN3O5 — CID 156650963

IUPACtert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate
SMILESCN/N=C(/CNC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C=O
InChIInChI=1S/C21H32BN3O5/c1-19(2,3)28-18(27)24-12-17(25-23-8)16-11-15(10-9-14(16)13-26)22-29-20(4,5)21(6,7)30-22/h9-11,13,23H,12H2,1-8H3,(H,24,27)/b25-17-
InChIKeyHYOFILMBMURPRC-UQQQWYQISA-N
MW417.32 g/mol
LogP2.25
Rot. Bonds6

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

tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate (PubChem CID 156650963) has the molecular formula C21H32BN3O5 and a molecular weight of 417.32 g/mol. Its IUPAC name is tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate
PubChem CID156650963
Molecular FormulaC21H32BN3O5
Molecular Weight417.32 g/mol
Exact Mass417.24
IUPAC Nametert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate
SMILESCN/N=C(/CNC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C=O
InChIInChI=1S/C21H32BN3O5/c1-19(2,3)28-18(27)24-12-17(25-23-8)16-11-15(10-9-14(16)13-26)22-29-20(4,5)21(6,7)30-22/h9-11,13,23H,12H2,1-8H3,(H,24,27)/b25-17-
InChIKeyHYOFILMBMURPRC-UQQQWYQISA-N
XLogP2.25
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
tert-butyl N-[3-(4-fluoro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809471
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-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
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-[3-(4-formyl-2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810357
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559
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
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-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate
CID 174070497
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 169115117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate (CID 156650963) is tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate is CN/N=C(/CNC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C=O.
What is the InChIKey of tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate?
The InChIKey is HYOFILMBMURPRC-UQQQWYQISA-N. The full InChI is InChI=1S/C21H32BN3O5/c1-19(2,3)28-18(27)24-12-17(25-23-8)16-11-15(10-9-14(16)13-26)22-29-20(4,5)21(6,7)30-22/h9-11,13,23H,12H2,1-8H3,(H,24,27)/b25-17-.
What are the key properties of tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate?
tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate has a molecular weight of 417.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate is sourced from PubChem (CID 156650963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).