2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H23BO2 — CID 11096176

IUPAC2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C[C@@H]3CC[C@H]2C3)OC1(C)C
InChIInChI=1S/C13H23BO2/c1-12(2)13(3,4)16-14(15-12)11-8-9-5-6-10(11)7-9/h9-11H,5-8H2,1-4H3/t9-,10+,11?/m1/s1
InChIKeyCNSYSSKZSIOBBT-JKIOLJMWSA-N
MW222.14 g/mol
LogP3.27
Rot. Bonds1

About 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11096176) has the molecular formula C13H23BO2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11096176
Molecular FormulaC13H23BO2
Molecular Weight222.14 g/mol
Exact Mass222.18
IUPAC Name2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C[C@@H]3CC[C@H]2C3)OC1(C)C
InChIInChI=1S/C13H23BO2/c1-12(2)13(3,4)16-14(15-12)11-8-9-5-6-10(11)7-9/h9-11H,5-8H2,1-4H3/t9-,10+,11?/m1/s1
InChIKeyCNSYSSKZSIOBBT-JKIOLJMWSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Bicyclo(2.2.1)heptan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 85397476
2-(Cyclohexylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 14425021
2-{Bicyclo[2.1.1]hexan-1-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156009424
2-{Bicyclo[3.1.0]hexan-1-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137963779
2-(2-Cyclohexylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15259990
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,2-dioxaborolane
CID 22737458
2-(1-Cyclohexylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 73006462
2-(2-Cyclopentylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134978921
2-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315413
Bicyclo[2.2.1]heptane-1-boronic Acid Pinacol Ester
CID 156009401
4,4,5,5-Tetramethyl-2-(4-methylbicyclo[2.2.1]heptan-1-yl)-1,3,2-dioxaborolane
CID 156009412
4,4,5,5-tetramethyl-2-[(1R,2R,3S,4S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,2-dioxaborolane
CID 11782989

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11096176) is 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2C[C@@H]3CC[C@H]2C3)OC1(C)C.
What is the InChIKey of 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CNSYSSKZSIOBBT-JKIOLJMWSA-N. The full InChI is InChI=1S/C13H23BO2/c1-12(2)13(3,4)16-14(15-12)11-8-9-5-6-10(11)7-9/h9-11H,5-8H2,1-4H3/t9-,10+,11?/m1/s1.
What are the key properties of 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 222.14 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11096176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).