tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate

C24H34BNO3 — CID 169217617

IUPACtert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(B3OC(C)(C)C(C)(C)C4CC34)c2)C1
InChIInChI=1S/C24H34BNO3/c1-22(2,3)28-21(27)26-12-11-17(15-26)16-9-8-10-18(13-16)25-20-14-19(20)23(4,5)24(6,7)29-25/h8-11,13,19-20H,12,14-15H2,1-7H3
InChIKeyAQCOAWRZMYDKIP-UHFFFAOYSA-N
MW395.35 g/mol
LogP4.74
Rot. Bonds2

About tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 169217617) has the molecular formula C24H34BNO3 and a molecular weight of 395.35 g/mol. Its IUPAC name is tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID169217617
Molecular FormulaC24H34BNO3
Molecular Weight395.35 g/mol
Exact Mass395.26
IUPAC Nametert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(B3OC(C)(C)C(C)(C)C4CC34)c2)C1
InChIInChI=1S/C24H34BNO3/c1-22(2,3)28-21(27)26-12-11-17(15-26)16-9-8-10-18(13-16)25-20-14-19(20)23(4,5)24(6,7)29-25/h8-11,13,19-20H,12,14-15H2,1-7H3
InChIKeyAQCOAWRZMYDKIP-UHFFFAOYSA-N
XLogP4.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromophenol;tert-butyl 3-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 158948768
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078999
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 159353296
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967256
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 169217617) is tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(B3OC(C)(C)C(C)(C)C4CC34)c2)C1.
What is the InChIKey of tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is AQCOAWRZMYDKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BNO3/c1-22(2,3)28-21(27)26-12-11-17(15-26)16-9-8-10-18(13-16)25-20-14-19(20)23(4,5)24(6,7)29-25/h8-11,13,19-20H,12,14-15H2,1-7H3.
What are the key properties of tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 395.35 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 169217617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).