[4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid

C15H21BO2 — CID 174078495

IUPAC[4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid
SMILESCC1(c2ccc(B(O)O)cc2)CC2CC[C@@H](C2)C1
InChIInChI=1S/C15H21BO2/c1-15(9-11-2-3-12(8-11)10-15)13-4-6-14(7-5-13)16(17)18/h4-7,11-12,17-18H,2-3,8-10H2,1H3/t11-,12?,15?/m0/s1
InChIKeyRJDVCQHYEZHMSX-BZUNDVKYSA-N
MW244.14 g/mol
LogP1.83
Rot. Bonds2

About [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid

[4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid (PubChem CID 174078495) has the molecular formula C15H21BO2 and a molecular weight of 244.14 g/mol. Its IUPAC name is [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid
PubChem CID174078495
Molecular FormulaC15H21BO2
Molecular Weight244.14 g/mol
Exact Mass244.16
IUPAC Name[4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid
SMILESCC1(c2ccc(B(O)O)cc2)CC2CC[C@@H](C2)C1
InChIInChI=1S/C15H21BO2/c1-15(9-11-2-3-12(8-11)10-15)13-4-6-14(7-5-13)16(17)18/h4-7,11-12,17-18H,2-3,8-10H2,1H3/t11-,12?,15?/m0/s1
InChIKeyRJDVCQHYEZHMSX-BZUNDVKYSA-N
XLogP1.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid?
The IUPAC name of [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid (CID 174078495) is [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid?
The canonical SMILES for [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid is CC1(c2ccc(B(O)O)cc2)CC2CC[C@@H](C2)C1.
What is the InChIKey of [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid?
The InChIKey is RJDVCQHYEZHMSX-BZUNDVKYSA-N. The full InChI is InChI=1S/C15H21BO2/c1-15(9-11-2-3-12(8-11)10-15)13-4-6-14(7-5-13)16(17)18/h4-7,11-12,17-18H,2-3,8-10H2,1H3/t11-,12?,15?/m0/s1.
What are the key properties of [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid?
[4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid has a molecular weight of 244.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S)-3-methyl-3-bicyclo[3.2.1]octanyl]phenyl]boronic acid is sourced from PubChem (CID 174078495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).