3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C22H28BN3O4 — CID 123184002

IUPAC3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)OB(c2ccc(-c3cnc(C4C5CCC(C5)N4C(=O)O)[nH]3)cc2)OC1(C)C
InChIInChI=1S/C22H28BN3O4/c1-21(2)22(3,4)30-23(29-21)15-8-5-13(6-9-15)17-12-24-19(25-17)18-14-7-10-16(11-14)26(18)20(27)28/h5-6,8-9,12,14,16,18H,7,10-11H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyDTBUSZHNLHWZFU-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.58
Rot. Bonds3

About 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 123184002) has the molecular formula C22H28BN3O4 and a molecular weight of 409.30 g/mol. Its IUPAC name is 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID123184002
Molecular FormulaC22H28BN3O4
Molecular Weight409.30 g/mol
Exact Mass409.22
IUPAC Name3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)OB(c2ccc(-c3cnc(C4C5CCC(C5)N4C(=O)O)[nH]3)cc2)OC1(C)C
InChIInChI=1S/C22H28BN3O4/c1-21(2)22(3,4)30-23(29-21)15-8-5-13(6-9-15)17-12-24-19(25-17)18-14-7-10-16(11-14)26(18)20(27)28/h5-6,8-9,12,14,16,18H,7,10-11H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyDTBUSZHNLHWZFU-UHFFFAOYSA-N
XLogP3.58
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
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 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 123184002) is 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)OB(c2ccc(-c3cnc(C4C5CCC(C5)N4C(=O)O)[nH]3)cc2)OC1(C)C.
What is the InChIKey of 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DTBUSZHNLHWZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN3O4/c1-21(2)22(3,4)30-23(29-21)15-8-5-13(6-9-15)17-12-24-19(25-17)18-14-7-10-16(11-14)26(18)20(27)28/h5-6,8-9,12,14,16,18H,7,10-11H2,1-4H3,(H,24,25)(H,27,28).
What are the key properties of 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 409.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 123184002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).