(1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol

C15H23NO2 — CID 11776842

IUPAC(1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol
SMILESCC([C@@H](C)[C@@H](O)c1ccccc1)[N+]1([O-])CCCC1
InChIInChI=1S/C15H23NO2/c1-12(13(2)16(18)10-6-7-11-16)15(17)14-8-4-3-5-9-14/h3-5,8-9,12-13,15,17H,6-7,10-11H2,1-2H3/t12-,13?,15-/m1/s1
InChIKeyURYTVKVVHZTUPU-ILWWEHDPSA-N
MW249.35 g/mol
LogP2.85
Rot. Bonds4

About (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol

(1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol (PubChem CID 11776842) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol
PubChem CID11776842
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol
SMILESCC([C@@H](C)[C@@H](O)c1ccccc1)[N+]1([O-])CCCC1
InChIInChI=1S/C15H23NO2/c1-12(13(2)16(18)10-6-7-11-16)15(17)14-8-4-3-5-9-14/h3-5,8-9,12-13,15,17H,6-7,10-11H2,1-2H3/t12-,13?,15-/m1/s1
InChIKeyURYTVKVVHZTUPU-ILWWEHDPSA-N
XLogP2.85
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.85
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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3-(Dimethylamino)-1-phenylpropan-1-ol
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Lobelanidine
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Etafedrine
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10S-hydroxylobel-7-ene
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8R-hydroxylobelane
CID 10782198
10S-hydroxylobelane
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8S-hydroxylobel-9-ene
CID 12018177
8R-hydroxylobel-9-ene
CID 12018178

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol?
The IUPAC name of (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol (CID 11776842) is (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol.
What is the SMILES notation for (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol?
The canonical SMILES for (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol is CC([C@@H](C)[C@@H](O)c1ccccc1)[N+]1([O-])CCCC1.
What is the InChIKey of (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol?
The InChIKey is URYTVKVVHZTUPU-ILWWEHDPSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12(13(2)16(18)10-6-7-11-16)15(17)14-8-4-3-5-9-14/h3-5,8-9,12-13,15,17H,6-7,10-11H2,1-2H3/t12-,13?,15-/m1/s1.
What are the key properties of (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol?
(1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol has a molecular weight of 249.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-methyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylbutan-1-ol is sourced from PubChem (CID 11776842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).