1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]

C25H39B2NO4 — CID 123399944

IUPAC1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]
SMILESCN1CCC2(CCc3c(B4OC(C)(C)C(C)(C)O4)ccc(B4OC(C)(C)C(C)(C)O4)c32)C1
InChIInChI=1S/C25H39B2NO4/c1-21(2)22(3,4)30-26(29-21)18-10-11-19(27-31-23(5,6)24(7,8)32-27)20-17(18)12-13-25(20)14-15-28(9)16-25/h10-11H,12-16H2,1-9H3
InChIKeyJSAJLOCGTTZAJC-UHFFFAOYSA-N
MW439.21 g/mol
LogP2.80
Rot. Bonds2

About 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]

1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine] (PubChem CID 123399944) has the molecular formula C25H39B2NO4 and a molecular weight of 439.21 g/mol. Its IUPAC name is 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine].

Molecular Properties

Compound Name1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]
PubChem CID123399944
Molecular FormulaC25H39B2NO4
Molecular Weight439.21 g/mol
Exact Mass439.31
IUPAC Name1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]
SMILESCN1CCC2(CCc3c(B4OC(C)(C)C(C)(C)O4)ccc(B4OC(C)(C)C(C)(C)O4)c32)C1
InChIInChI=1S/C25H39B2NO4/c1-21(2)22(3,4)30-26(29-21)18-10-11-19(27-31-23(5,6)24(7,8)32-27)20-17(18)12-13-25(20)14-15-28(9)16-25/h10-11H,12-16H2,1-9H3
InChIKeyJSAJLOCGTTZAJC-UHFFFAOYSA-N
XLogP2.80
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]?
The IUPAC name of 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine] (CID 123399944) is 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine].
What is the SMILES notation for 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]?
The canonical SMILES for 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine] is CN1CCC2(CCc3c(B4OC(C)(C)C(C)(C)O4)ccc(B4OC(C)(C)C(C)(C)O4)c32)C1.
What is the InChIKey of 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]?
The InChIKey is JSAJLOCGTTZAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39B2NO4/c1-21(2)22(3,4)30-26(29-21)18-10-11-19(27-31-23(5,6)24(7,8)32-27)20-17(18)12-13-25(20)14-15-28(9)16-25/h10-11H,12-16H2,1-9H3.
What are the key properties of 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]?
1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine] has a molecular weight of 439.21 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine] is sourced from PubChem (CID 123399944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).