(1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane

C12H23BN2O2 — CID 99868649

IUPAC(1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC1(C)OB(N2[C@@H]3CC[C@@H]2CNC3)OC1(C)C
InChIInChI=1S/C12H23BN2O2/c1-11(2)12(3,4)17-13(16-11)15-9-5-6-10(15)8-14-7-9/h9-10,14H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyRTYWTPOIGJMYEE-NXEZZACHSA-N
MW238.14 g/mol
LogP1.01
Rot. Bonds1

About (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane

(1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 99868649) has the molecular formula C12H23BN2O2 and a molecular weight of 238.14 g/mol. Its IUPAC name is (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID99868649
Molecular FormulaC12H23BN2O2
Molecular Weight238.14 g/mol
Exact Mass238.19
IUPAC Name(1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC1(C)OB(N2[C@@H]3CC[C@@H]2CNC3)OC1(C)C
InChIInChI=1S/C12H23BN2O2/c1-11(2)12(3,4)17-13(16-11)15-9-5-6-10(15)8-14-7-9/h9-10,14H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyRTYWTPOIGJMYEE-NXEZZACHSA-N
XLogP1.01
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
CID 154717021
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
3,8-diazabicyclo[3.2.1]octan-8-ylphosphane
CID 167294099
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine;hydrochloride
CID 53216775
5-cyclobutyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209167
4,4,5,5-tetramethyl-2-(1-methyl-2-bicyclo[1.1.1]pentanyl)-1,3,2-dioxaborolane
CID 169204381
3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine
CID 139125867
9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 18911
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolidine
CID 168837814
9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 67212442
(1R)-8-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 142485728
1-(azetidin-3-yl)-4-tert-butylpiperidine
CID 62785369

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane (CID 99868649) is (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane is CC1(C)OB(N2[C@@H]3CC[C@@H]2CNC3)OC1(C)C.
What is the InChIKey of (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is RTYWTPOIGJMYEE-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23BN2O2/c1-11(2)12(3,4)17-13(16-11)15-9-5-6-10(15)8-14-7-9/h9-10,14H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
(1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 238.14 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 99868649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).