1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane

C16H24BN3O3 — CID 175988648

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1(C)OB(c2cnc(C34CCC(COC3)N4)nc2)OC1(C)C
InChIInChI=1S/C16H24BN3O3/c1-14(2)15(3,4)23-17(22-14)11-7-18-13(19-8-11)16-6-5-12(20-16)9-21-10-16/h7-8,12,20H,5-6,9-10H2,1-4H3
InChIKeyFEOJHEIKXABCCT-UHFFFAOYSA-N
MW317.20 g/mol
LogP0.75
Rot. Bonds2

About 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 175988648) has the molecular formula C16H24BN3O3 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID175988648
Molecular FormulaC16H24BN3O3
Molecular Weight317.20 g/mol
Exact Mass317.19
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1(C)OB(c2cnc(C34CCC(COC3)N4)nc2)OC1(C)C
InChIInChI=1S/C16H24BN3O3/c1-14(2)15(3,4)23-17(22-14)11-7-18-13(19-8-11)16-6-5-12(20-16)9-21-10-16/h7-8,12,20H,5-6,9-10H2,1-4H3
InChIKeyFEOJHEIKXABCCT-UHFFFAOYSA-N
XLogP0.75
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

2-(4-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 75201253
2-(cyclopropylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 121208003
trimethyl-[1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]oxysilane
CID 140675444
N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71113316
2-piperidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76848408
3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 174095079
N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 71628916
2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 123381029
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
1-(6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 166807035
CID 164585973
CID 164585973

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 175988648) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane is CC1(C)OB(c2cnc(C34CCC(COC3)N4)nc2)OC1(C)C.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is FEOJHEIKXABCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O3/c1-14(2)15(3,4)23-17(22-14)11-7-18-13(19-8-11)16-6-5-12(20-16)9-21-10-16/h7-8,12,20H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 317.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 175988648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).