2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate

C20H30BNO4 — CID 87338032

IUPAC2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
SMILESCC1(C)OB(C2c3ccccc3CC[N+]2(C(=O)[O-])C(C)(C)C)OC1(C)C
InChIInChI=1S/C20H30BNO4/c1-18(2,3)22(17(23)24)13-12-14-10-8-9-11-15(14)16(22)21-25-19(4,5)20(6,7)26-21/h8-11,16H,12-13H2,1-7H3
InChIKeyKEQGYJKFUFRPKR-UHFFFAOYSA-N
MW359.28 g/mol
LogP2.87
Rot. Bonds1

About 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate

2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate (PubChem CID 87338032) has the molecular formula C20H30BNO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
PubChem CID87338032
Molecular FormulaC20H30BNO4
Molecular Weight359.28 g/mol
Exact Mass359.23
IUPAC Name2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
SMILESCC1(C)OB(C2c3ccccc3CC[N+]2(C(=O)[O-])C(C)(C)C)OC1(C)C
InChIInChI=1S/C20H30BNO4/c1-18(2,3)22(17(23)24)13-12-14-10-8-9-11-15(14)16(22)21-25-19(4,5)20(6,7)26-21/h8-11,16H,12-13H2,1-7H3
InChIKeyKEQGYJKFUFRPKR-UHFFFAOYSA-N
XLogP2.87
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-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 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The IUPAC name of 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate (CID 87338032) is 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate.
What is the SMILES notation for 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The canonical SMILES for 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate is CC1(C)OB(C2c3ccccc3CC[N+]2(C(=O)[O-])C(C)(C)C)OC1(C)C.
What is the InChIKey of 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The InChIKey is KEQGYJKFUFRPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO4/c1-18(2,3)22(17(23)24)13-12-14-10-8-9-11-15(14)16(22)21-25-19(4,5)20(6,7)26-21/h8-11,16H,12-13H2,1-7H3.
What are the key properties of 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate has a molecular weight of 359.28 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate is sourced from PubChem (CID 87338032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).