(2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide

C20H30BrNO3 — CID 131841814

IUPAC(2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide
SMILESCC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C(=O)OC(CO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C20H30NO3.BrH/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;1H/q+1;/p-1/t16?,17-,18+,19?,21?;
InChIKeyKHJWBJGPMNBTFH-KKBMXYECSA-M
MW412.37 g/mol
LogP0.06
Rot. Bonds5

About (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide

(2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide (PubChem CID 131841814) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide.

Molecular Properties

Compound Name(2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide
PubChem CID131841814
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Name(2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide
SMILESCC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C(=O)OC(CO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C20H30NO3.BrH/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;1H/q+1;/p-1/t16?,17-,18+,19?,21?;
InChIKeyKHJWBJGPMNBTFH-KKBMXYECSA-M
XLogP0.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide?
The IUPAC name of (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide (CID 131841814) is (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide.
What is the SMILES notation for (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide?
The canonical SMILES for (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide is CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C(=O)OC(CO)c1ccccc1)C2.[Br-].
What is the InChIKey of (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide?
The InChIKey is KHJWBJGPMNBTFH-KKBMXYECSA-M. The full InChI is InChI=1S/C20H30NO3.BrH/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;1H/q+1;/p-1/t16?,17-,18+,19?,21?;.
What are the key properties of (2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide?
(2-hydroxy-1-phenylethyl) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide has a molecular weight of 412.37 g/mol, XLogP of 0.06, 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) (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate bromide is sourced from PubChem (CID 131841814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).