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

C25H32BNO5 — CID 170812782

IUPACbenzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)ccc1CO
InChIInChI=1S/C25H32BNO5/c1-18-13-20(11-12-21(18)16-28)14-22(26-31-24(2,3)25(4,5)32-26)15-27-23(29)30-17-19-9-7-6-8-10-19/h6-14,28H,15-17H2,1-5H3,(H,27,29)
InChIKeyNZQPCXFCQKYKRU-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.43
Rot. Bonds7

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

benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812782) has the molecular formula C25H32BNO5 and a molecular weight of 437.35 g/mol. Its IUPAC name is benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812782
Molecular FormulaC25H32BNO5
Molecular Weight437.35 g/mol
Exact Mass437.24
IUPAC Namebenzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)ccc1CO
InChIInChI=1S/C25H32BNO5/c1-18-13-20(11-12-21(18)16-28)14-22(26-31-24(2,3)25(4,5)32-26)15-27-23(29)30-17-19-9-7-6-8-10-19/h6-14,28H,15-17H2,1-5H3,(H,27,29)
InChIKeyNZQPCXFCQKYKRU-UHFFFAOYSA-N
XLogP4.43
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.43
H-Bond Donors ≤ 52
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-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
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-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
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
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
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-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812982
benzyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812965
benzyl N-[3-(3-fluoro-4-hydrazinylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812805
benzyl N-[3-(3-fluoro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812722
benzyl N-[3-(1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813001
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812782) is benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-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-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)ccc1CO.
What is the InChIKey of benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is NZQPCXFCQKYKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO5/c1-18-13-20(11-12-21(18)16-28)14-22(26-31-24(2,3)25(4,5)32-26)15-27-23(29)30-17-19-9-7-6-8-10-19/h6-14,28H,15-17H2,1-5H3,(H,27,29).
What are the key properties of benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 437.35 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).