2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine

C20H27BN2O — CID 162280901

IUPAC2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine
SMILESCC1N(B2C=c3oc4ccccc4c3=CN2C)C(C)(C)CC1(C)C
InChIInChI=1S/C20H27BN2O/c1-14-19(2,3)13-20(4,5)23(14)21-11-18-16(12-22(21)6)15-9-7-8-10-17(15)24-18/h7-12,14H,13H2,1-6H3
InChIKeyVMIOUVSEBGXMBB-UHFFFAOYSA-N
MW322.26 g/mol
LogP2.82
Rot. Bonds1

About 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine

2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine (PubChem CID 162280901) has the molecular formula C20H27BN2O and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine.

Molecular Properties

Compound Name2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine
PubChem CID162280901
Molecular FormulaC20H27BN2O
Molecular Weight322.26 g/mol
Exact Mass322.22
IUPAC Name2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine
SMILESCC1N(B2C=c3oc4ccccc4c3=CN2C)C(C)(C)CC1(C)C
InChIInChI=1S/C20H27BN2O/c1-14-19(2,3)13-20(4,5)23(14)21-11-18-16(12-22(21)6)15-9-7-8-10-17(15)24-18/h7-12,14H,13H2,1-6H3
InChIKeyVMIOUVSEBGXMBB-UHFFFAOYSA-N
XLogP2.82
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine?
The IUPAC name of 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine (CID 162280901) is 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine.
What is the SMILES notation for 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine?
The canonical SMILES for 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine is CC1N(B2C=c3oc4ccccc4c3=CN2C)C(C)(C)CC1(C)C.
What is the InChIKey of 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine?
The InChIKey is VMIOUVSEBGXMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O/c1-14-19(2,3)13-20(4,5)23(14)21-11-18-16(12-22(21)6)15-9-7-8-10-17(15)24-18/h7-12,14H,13H2,1-6H3.
What are the key properties of 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine?
2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine has a molecular weight of 322.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,4,4,5-pentamethylpyrrolidin-1-yl)-[1]benzofuro[2,3-d]azaborinine is sourced from PubChem (CID 162280901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).