(2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium

C11H16NO+ — CID 160692984

IUPAC(2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium
SMILESC[N+]1(O)CCC[C@H]1c1ccccc1
InChIInChI=1S/C11H16NO/c1-12(13)9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/q+1/t11-,12?/m0/s1
InChIKeyVYRVGUDINHECQD-PXYINDEMSA-N
MW178.26 g/mol
LogP2.36
Rot. Bonds1

About (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium

(2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium (PubChem CID 160692984) has the molecular formula C11H16NO+ and a molecular weight of 178.26 g/mol. Its IUPAC name is (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium
PubChem CID160692984
Molecular FormulaC11H16NO+
Molecular Weight178.26 g/mol
Exact Mass178.12
IUPAC Name(2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium
SMILESC[N+]1(O)CCC[C@H]1c1ccccc1
InChIInChI=1S/C11H16NO/c1-12(13)9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/q+1/t11-,12?/m0/s1
InChIKeyVYRVGUDINHECQD-PXYINDEMSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium
CID 15191886
(6R,8aR)-4-methyl-6-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium
CID 102347300
3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
CID 53298736
3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium
CID 54604994
1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
CID 166930456
1-methyl-1-phenylpiperidin-1-ium-3-ol
CID 70522148
2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium
CID 123851961
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
CID 155615690
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
(2R,5R)-1-methyl-2,5-diphenylphospholane
CID 87307913
(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid
CID 90115249
benzene;cyclopropylbenzene
CID 144638417

Frequently Asked Questions

What is the IUPAC name of (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium?
The IUPAC name of (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium (CID 160692984) is (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium.
What is the SMILES notation for (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium?
The canonical SMILES for (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium is C[N+]1(O)CCC[C@H]1c1ccccc1.
What is the InChIKey of (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium?
The InChIKey is VYRVGUDINHECQD-PXYINDEMSA-N. The full InChI is InChI=1S/C11H16NO/c1-12(13)9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/q+1/t11-,12?/m0/s1.
What are the key properties of (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium?
(2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium has a molecular weight of 178.26 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium is sourced from PubChem (CID 160692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).