tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate

C21H30BNO4 — CID 169078999

IUPACtert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccccc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C21H30BNO4/c1-19(2,3)25-18(24)23-13-12-15(14-23)16-10-8-9-11-17(16)22-26-20(4,5)21(6,7)27-22/h8-12H,13-14H2,1-7H3
InChIKeyMCMVRVBWSTYQJJ-UHFFFAOYSA-N
MW371.29 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 169078999) has the molecular formula C21H30BNO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID169078999
Molecular FormulaC21H30BNO4
Molecular Weight371.29 g/mol
Exact Mass371.23
IUPAC Nametert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccccc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C21H30BNO4/c1-19(2,3)25-18(24)23-13-12-15(14-23)16-10-8-9-11-17(16)22-26-20(4,5)21(6,7)27-22/h8-12H,13-14H2,1-7H3
InChIKeyMCMVRVBWSTYQJJ-UHFFFAOYSA-N
XLogP3.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 169078999) is tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccccc2B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is MCMVRVBWSTYQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO4/c1-19(2,3)25-18(24)23-13-12-15(14-23)16-10-8-9-11-17(16)22-26-20(4,5)21(6,7)27-22/h8-12H,13-14H2,1-7H3.
What are the key properties of tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 371.29 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 169078999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).