tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate

C15H24BNO4 — CID 46739108

IUPACtert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO4/c1-13(2,3)19-12(18)17-10-8-9-11(17)16-20-14(4,5)15(6,7)21-16/h8-10H,1-7H3
InChIKeyDZQURIUJAGTAFW-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate (PubChem CID 46739108) has the molecular formula C15H24BNO4 and a molecular weight of 293.17 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
PubChem CID46739108
Molecular FormulaC15H24BNO4
Molecular Weight293.17 g/mol
Exact Mass293.18
IUPAC Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO4/c1-13(2,3)19-12(18)17-10-8-9-11(17)16-20-14(4,5)15(6,7)21-16/h8-10H,1-7H3
InChIKeyDZQURIUJAGTAFW-UHFFFAOYSA-N
XLogP2.57
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate (CID 46739108) is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?
The InChIKey is DZQURIUJAGTAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4/c1-13(2,3)19-12(18)17-10-8-9-11(17)16-20-14(4,5)15(6,7)21-16/h8-10H,1-7H3.
What are the key properties of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate has a molecular weight of 293.17 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 46739108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).