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

C23H36BNO4 — CID 170809417

IUPACtert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCCCc1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H36BNO4/c1-9-10-17-11-13-18(14-12-17)15-19(16-25-20(26)27-21(2,3)4)24-28-22(5,6)23(7,8)29-24/h11-15H,9-10,16H2,1-8H3,(H,25,26)
InChIKeyQLQBFUOSHNXKDT-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.18
Rot. Bonds6

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

tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809417) has the molecular formula C23H36BNO4 and a molecular weight of 401.36 g/mol. Its IUPAC name is tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809417
Molecular FormulaC23H36BNO4
Molecular Weight401.36 g/mol
Exact Mass401.27
IUPAC Nametert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCCCc1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H36BNO4/c1-9-10-17-11-13-18(14-12-17)15-19(16-25-20(26)27-21(2,3)4)24-28-22(5,6)23(7,8)29-24/h11-15H,9-10,16H2,1-8H3,(H,25,26)
InChIKeyQLQBFUOSHNXKDT-UHFFFAOYSA-N
XLogP5.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.18
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-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-[4-(2-methylpropyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809826
tert-butyl N-[3-[4-[(2-chloroacetyl)amino]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810186
tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810454
tert-butyl N-[3-(4-isothiocyanatophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809612
tert-butyl N-[3-(6-ethoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809695
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810308
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
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
tert-butyl N-[3-(6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809362
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
tert-butyl N-[3-[3-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809417) is tert-butyl N-[3-(4-propylphenyl)-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-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CCCc1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is QLQBFUOSHNXKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO4/c1-9-10-17-11-13-18(14-12-17)15-19(16-25-20(26)27-21(2,3)4)24-28-22(5,6)23(7,8)29-24/h11-15H,9-10,16H2,1-8H3,(H,25,26).
What are the key properties of tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 401.36 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).