tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C25H32BNO4 — CID 177164578

IUPACtert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESC=C(c1ccccc1)c1cc(NC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H32BNO4/c1-17(18-12-10-9-11-13-18)20-16-19(27-22(28)29-23(2,3)4)14-15-21(20)26-30-24(5,6)25(7,8)31-26/h9-16H,1H2,2-8H3,(H,27,28)
InChIKeyMVBOUMAUEAIXNE-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 177164578) has the molecular formula C25H32BNO4 and a molecular weight of 421.35 g/mol. Its IUPAC name is tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID177164578
Molecular FormulaC25H32BNO4
Molecular Weight421.35 g/mol
Exact Mass421.24
IUPAC Nametert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESC=C(c1ccccc1)c1cc(NC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H32BNO4/c1-17(18-12-10-9-11-13-18)20-16-19(27-22(28)29-23(2,3)4)14-15-21(20)26-30-24(5,6)25(7,8)31-26/h9-16H,1H2,2-8H3,(H,27,28)
InChIKeyMVBOUMAUEAIXNE-UHFFFAOYSA-N
XLogP5.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.39
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-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 15553237
4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 158333363
tert-butyl N-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
CID 156717684
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66893444
tert-butyl N-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 53398375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 177164578) is tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is C=C(c1ccccc1)c1cc(NC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is MVBOUMAUEAIXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO4/c1-17(18-12-10-9-11-13-18)20-16-19(27-22(28)29-23(2,3)4)14-15-21(20)26-30-24(5,6)25(7,8)31-26/h9-16H,1H2,2-8H3,(H,27,28).
What are the key properties of tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 421.35 g/mol, XLogP of 5.39, 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-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 177164578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).