(1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol

C12H17NO2 — CID 13348688

IUPAC(1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol
SMILES[O-][N+]1(C[C@@H](O)c2ccccc2)CCCC1
InChIInChI=1S/C12H17NO2/c14-12(11-6-2-1-3-7-11)10-13(15)8-4-5-9-13/h1-3,6-7,12,14H,4-5,8-10H2/t12-/m1/s1
InChIKeyZQHXNROGKGKRAR-GFCCVEGCSA-N
MW207.27 g/mol
LogP1.83
Rot. Bonds3

About (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol

(1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol (PubChem CID 13348688) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol
PubChem CID13348688
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol
SMILES[O-][N+]1(C[C@@H](O)c2ccccc2)CCCC1
InChIInChI=1S/C12H17NO2/c14-12(11-6-2-1-3-7-11)10-13(15)8-4-5-9-13/h1-3,6-7,12,14H,4-5,8-10H2/t12-/m1/s1
InChIKeyZQHXNROGKGKRAR-GFCCVEGCSA-N
XLogP1.83
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,2S)-(+)-N-Methylpseudoephedrine
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alpha-(1-(Methylnitrosoamino)ethyl)benzenemethanol
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Fepradinol
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2-(4-Methyl-piperazin-1-yl)-1-phenyl-ethanol
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3-Morpholin-4-yl-1-phenylpropan-1-ol
CID 3152333

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol?
The IUPAC name of (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol (CID 13348688) is (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol?
The canonical SMILES for (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol is [O-][N+]1(C[C@@H](O)c2ccccc2)CCCC1.
What is the InChIKey of (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol?
The InChIKey is ZQHXNROGKGKRAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO2/c14-12(11-6-2-1-3-7-11)10-13(15)8-4-5-9-13/h1-3,6-7,12,14H,4-5,8-10H2/t12-/m1/s1.
What are the key properties of (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol?
(1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol has a molecular weight of 207.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylethanol is sourced from PubChem (CID 13348688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).