[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane

C14H27B — CID 11830577

IUPAC[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane
SMILESCCB(CC)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H27B/c1-5-15(6-2)10-11-7-8-12-9-13(11)14(12,3)4/h11-13H,5-10H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeyUXEXYTMDAFVFSI-AVGNSLFASA-N
MW206.18 g/mol
LogP4.59
Rot. Bonds4

About [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane

[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane (PubChem CID 11830577) has the molecular formula C14H27B and a molecular weight of 206.18 g/mol. Its IUPAC name is [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane.

Molecular Properties

Compound Name[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane
PubChem CID11830577
Molecular FormulaC14H27B
Molecular Weight206.18 g/mol
Exact Mass206.22
IUPAC Name[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane
SMILESCCB(CC)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H27B/c1-5-15(6-2)10-11-7-8-12-9-13(11)14(12,3)4/h11-13H,5-10H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeyUXEXYTMDAFVFSI-AVGNSLFASA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane?
The IUPAC name of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane (CID 11830577) is [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane.
What is the SMILES notation for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane?
The canonical SMILES for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane is CCB(CC)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane?
The InChIKey is UXEXYTMDAFVFSI-AVGNSLFASA-N. The full InChI is InChI=1S/C14H27B/c1-5-15(6-2)10-11-7-8-12-9-13(11)14(12,3)4/h11-13H,5-10H2,1-4H3/t11-,12-,13-/m0/s1.
What are the key properties of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane?
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane has a molecular weight of 206.18 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane is sourced from PubChem (CID 11830577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).