benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C23H29BN2O4 — CID 170812344

IUPACbenzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1cnccc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H29BN2O4/c1-17-14-25-12-11-19(17)13-20(24-29-22(2,3)23(4,5)30-24)15-26-21(27)28-16-18-9-7-6-8-10-18/h6-14H,15-16H2,1-5H3,(H,26,27)
InChIKeyIONJQTQVNWMYBX-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.33
Rot. Bonds6

About benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812344) has the molecular formula C23H29BN2O4 and a molecular weight of 408.31 g/mol. Its IUPAC name is benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812344
Molecular FormulaC23H29BN2O4
Molecular Weight408.31 g/mol
Exact Mass408.22
IUPAC Namebenzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1cnccc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H29BN2O4/c1-17-14-25-12-11-19(17)13-20(24-29-22(2,3)23(4,5)30-24)15-26-21(27)28-16-18-9-7-6-8-10-18/h6-14H,15-16H2,1-5H3,(H,26,27)
InChIKeyIONJQTQVNWMYBX-UHFFFAOYSA-N
XLogP4.33
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.33
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

benzyl N-[3-(4-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812574
benzyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813456
benzyl N-[3-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
benzyl N-[3-(5-amino-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812260
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812360
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812526
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[3-(5-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812509
benzyl N-[3-(5-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812511
benzyl N-[3-(5-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812305

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812344) is benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1cnccc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is IONJQTQVNWMYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O4/c1-17-14-25-12-11-19(17)13-20(24-29-22(2,3)23(4,5)30-24)15-26-21(27)28-16-18-9-7-6-8-10-18/h6-14H,15-16H2,1-5H3,(H,26,27).
What are the key properties of benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 408.31 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).