(2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate

C20H30NO3+ — CID 11957563

IUPAC(2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)[N+]1(C)C2CCC1CC(C(=O)OC(CO)c1ccccc1)C2
InChIInChI=1S/C20H30NO3/c1-14(2)21(3)17-9-10-18(21)12-16(11-17)20(23)24-19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
InChIKeyJQWQIOQHLSYJGI-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.06
Rot. Bonds5

About (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate

(2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 11957563) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
PubChem CID11957563
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name(2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)[N+]1(C)C2CCC1CC(C(=O)OC(CO)c1ccccc1)C2
InChIInChI=1S/C20H30NO3/c1-14(2)21(3)17-9-10-18(21)12-16(11-17)20(23)24-19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
InChIKeyJQWQIOQHLSYJGI-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate (CID 11957563) is (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate is CC(C)[N+]1(C)C2CCC1CC(C(=O)OC(CO)c1ccccc1)C2.
What is the InChIKey of (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is JQWQIOQHLSYJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO3/c1-14(2)21(3)17-9-10-18(21)12-16(11-17)20(23)24-19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1.
What are the key properties of (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
(2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 332.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 11957563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).