8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene

C19H27BN2O2 — CID 171971785

IUPAC8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCN1C2C=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)CC1CC2
InChIInChI=1S/C19H27BN2O2/c1-18(2)19(3,4)24-20(23-18)14-6-9-17(21-12-14)13-10-15-7-8-16(11-13)22(15)5/h6,9-10,12,15-16H,7-8,11H2,1-5H3
InChIKeyCCHNVXQTQMGUKD-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.63
Rot. Bonds2

About 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene

8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171971785) has the molecular formula C19H27BN2O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171971785
Molecular FormulaC19H27BN2O2
Molecular Weight326.25 g/mol
Exact Mass326.22
IUPAC Name8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCN1C2C=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)CC1CC2
InChIInChI=1S/C19H27BN2O2/c1-18(2)19(3,4)24-20(23-18)14-6-9-17(21-12-14)13-10-15-7-8-16(11-13)22(15)5/h6,9-10,12,15-16H,7-8,11H2,1-5H3
InChIKeyCCHNVXQTQMGUKD-UHFFFAOYSA-N
XLogP2.63
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.63
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 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 171971785) is 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene is CN1C2C=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)CC1CC2.
What is the InChIKey of 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is CCHNVXQTQMGUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O2/c1-18(2)19(3,4)24-20(23-18)14-6-9-17(21-12-14)13-10-15-7-8-16(11-13)22(15)5/h6,9-10,12,15-16H,7-8,11H2,1-5H3.
What are the key properties of 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 326.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171971785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).