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

C23H29BN2O5 — CID 170812628

IUPACbenzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1cccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C23H29BN2O5/c1-22(2)23(3,4)31-24(30-22)18(14-19-12-9-13-20(26-19)28-5)15-25-21(27)29-16-17-10-7-6-8-11-17/h6-14H,15-16H2,1-5H3,(H,25,27)
InChIKeyDORJRJHCGNHCIV-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.03
Rot. Bonds7

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

benzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812628) has the molecular formula C23H29BN2O5 and a molecular weight of 424.31 g/mol. Its IUPAC name is benzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812628
Molecular FormulaC23H29BN2O5
Molecular Weight424.31 g/mol
Exact Mass424.22
IUPAC Namebenzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1cccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C23H29BN2O5/c1-22(2)23(3,4)31-24(30-22)18(14-19-12-9-13-20(26-19)28-5)15-25-21(27)29-16-17-10-7-6-8-11-17/h6-14H,15-16H2,1-5H3,(H,25,27)
InChIKeyDORJRJHCGNHCIV-UHFFFAOYSA-N
XLogP4.03
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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
benzyl N-[3-[5-(hydroxymethyl)-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812624
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-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
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-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813745
benzyl N-[3-(2-chloro-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812456
methyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
CID 170813583
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(6-methoxy-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-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812628) is benzyl N-[3-(6-methoxy-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-(6-methoxy-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-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1cccc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of benzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is DORJRJHCGNHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O5/c1-22(2)23(3,4)31-24(30-22)18(14-19-12-9-13-20(26-19)28-5)15-25-21(27)29-16-17-10-7-6-8-11-17/h6-14H,15-16H2,1-5H3,(H,25,27).
What are the key properties of benzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 424.31 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).