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

C20H30NO3+ — CID 6603883

IUPAC[(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C(=O)O[C@@H](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/t16?,17-,18+,19-,21?/m0/s1
InChIKeyJQWQIOQHLSYJGI-VZLAHBCRSA-N
MW332.46 g/mol
LogP3.06
Rot. Bonds5

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

[(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 6603883) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
PubChem CID6603883
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name[(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C(=O)O[C@@H](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/t16?,17-,18+,19-,21?/m0/s1
InChIKeyJQWQIOQHLSYJGI-VZLAHBCRSA-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'}

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

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Related Compounds

Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Npc209773
CID 174174
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Homatropine Methylbromide
CID 6646
Npc13206
CID 5282593
Homatropine hydrobromide
CID 6419941
Ipratropium
CID 657309
Eucatropine hydrochloride
CID 102428
Eucatropine
CID 7534
Atrovent Hfa
CID 3746
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate (CID 6603883) is [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate is CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C(=O)O[C@@H](CO)c1ccccc1)C2.
What is the InChIKey of [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is JQWQIOQHLSYJGI-VZLAHBCRSA-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/t16?,17-,18+,19-,21?/m0/s1.
What are the key properties of [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
[(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-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 [(1R)-2-hydroxy-1-phenylethyl] (1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 6603883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).