tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C22H34BNO4 — CID 170809143

IUPACtert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1ccc(C)c(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BNO4/c1-15-10-11-16(2)17(12-15)13-18(14-24-19(25)26-20(3,4)5)23-27-21(6,7)22(8,9)28-23/h10-13H,14H2,1-9H3,(H,24,25)
InChIKeyHZPLLMAIFJJCTD-UHFFFAOYSA-N
MW387.33 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809143) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809143
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Nametert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1ccc(C)c(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BNO4/c1-15-10-11-16(2)17(12-15)13-18(14-24-19(25)26-20(3,4)5)23-27-21(6,7)22(8,9)28-23/h10-13H,14H2,1-9H3,(H,24,25)
InChIKeyHZPLLMAIFJJCTD-UHFFFAOYSA-N
XLogP4.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809125
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
tert-butyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810198
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(5-chloro-2-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809475
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809329
tert-butyl N-[3-(4-fluoro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809471
tert-butyl N-[3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809134
tert-butyl N-[3-(4-chloro-2,6-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809414
tert-butyl N-[3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809143) is tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1ccc(C)c(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is HZPLLMAIFJJCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-15-10-11-16(2)17(12-15)13-18(14-24-19(25)26-20(3,4)5)23-27-21(6,7)22(8,9)28-23/h10-13H,14H2,1-9H3,(H,24,25).
What are the key properties of tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 387.33 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).