benzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C23H28BFN2O4 — CID 170812555

IUPACbenzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1ccc(F)c(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C23H28BFN2O4/c1-16-11-12-19(25)20(27-16)13-18(24-30-22(2,3)23(4,5)31-24)14-26-21(28)29-15-17-9-7-6-8-10-17/h6-13H,14-15H2,1-5H3,(H,26,28)
InChIKeyMRHYJHRIWIKPGD-UHFFFAOYSA-N
MW426.30 g/mol
LogP4.47
Rot. Bonds6

About benzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812555) has the molecular formula C23H28BFN2O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is benzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812555
Molecular FormulaC23H28BFN2O4
Molecular Weight426.30 g/mol
Exact Mass426.21
IUPAC Namebenzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1ccc(F)c(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C23H28BFN2O4/c1-16-11-12-19(25)20(27-16)13-18(24-30-22(2,3)23(4,5)31-24)14-26-21(28)29-15-17-9-7-6-8-10-17/h6-13H,14-15H2,1-5H3,(H,26,28)
InChIKeyMRHYJHRIWIKPGD-UHFFFAOYSA-N
XLogP4.47
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.47
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-[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-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-(3-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
4-fluoro-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813099
benzyl N-[3-(3-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812389
benzyl N-[3-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 170813219
benzyl N-[3-(2-bromo-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813773
benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812411
benzyl N-[3-(6-formyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812626
benzyl N-[3-(3-chloro-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812423
benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813457

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-fluoro-6-methyl-2-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-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812555) is benzyl N-[3-(3-fluoro-6-methyl-2-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-fluoro-6-methyl-2-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-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1ccc(F)c(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of benzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is MRHYJHRIWIKPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BFN2O4/c1-16-11-12-19(25)20(27-16)13-18(24-30-22(2,3)23(4,5)31-24)14-26-21(28)29-15-17-9-7-6-8-10-17/h6-13H,14-15H2,1-5H3,(H,26,28).
What are the key properties of benzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 426.30 g/mol, XLogP of 4.47, 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-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).