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

C25H29BN2O5 — CID 170813279

IUPACbenzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ccc(C#N)cc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H29BN2O5/c1-24(2)25(3,4)33-26(32-24)21(14-20-13-19(15-27)11-12-22(20)30-5)16-28-23(29)31-17-18-9-7-6-8-10-18/h6-14H,16-17H2,1-5H3,(H,28,29)
InChIKeyLLKBYFVSAPNBSY-UHFFFAOYSA-N
MW448.33 g/mol
LogP4.51
Rot. Bonds7

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

benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813279) has the molecular formula C25H29BN2O5 and a molecular weight of 448.33 g/mol. Its IUPAC name is benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813279
Molecular FormulaC25H29BN2O5
Molecular Weight448.33 g/mol
Exact Mass448.22
IUPAC Namebenzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ccc(C#N)cc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H29BN2O5/c1-24(2)25(3,4)33-26(32-24)21(14-20-13-19(15-27)11-12-22(20)30-5)16-28-23(29)31-17-18-9-7-6-8-10-18/h6-14H,16-17H2,1-5H3,(H,28,29)
InChIKeyLLKBYFVSAPNBSY-UHFFFAOYSA-N
XLogP4.51
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.51
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

3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813384
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-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813128
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-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813594
4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813257
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-(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-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
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-[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-(5-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812447

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813279) is benzyl N-[3-(5-cyano-2-methoxyphenyl)-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-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1ccc(C#N)cc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is LLKBYFVSAPNBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN2O5/c1-24(2)25(3,4)33-26(32-24)21(14-20-13-19(15-27)11-12-22(20)30-5)16-28-23(29)31-17-18-9-7-6-8-10-18/h6-14H,16-17H2,1-5H3,(H,28,29).
What are the key properties of benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 448.33 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).