(1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone

C17H19N2O4+ — CID 58357528

IUPAC(1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(O[C@@H]2CCN(C(=O)c3cc[n+](O)cc3)C2)cc1
InChIInChI=1S/C17H19N2O4/c1-22-14-2-4-15(5-3-14)23-16-8-9-18(12-16)17(20)13-6-10-19(21)11-7-13/h2-7,10-11,16,21H,8-9,12H2,1H3/q+1/t16-/m1/s1
InChIKeyJQHNTZXSBKNCMM-MRXNPFEDSA-N
MW315.35 g/mol
LogP1.51
Rot. Bonds4

About (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone

(1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone (PubChem CID 58357528) has the molecular formula C17H19N2O4+ and a molecular weight of 315.35 g/mol. Its IUPAC name is (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone
PubChem CID58357528
Molecular FormulaC17H19N2O4+
Molecular Weight315.35 g/mol
Exact Mass315.13
IUPAC Name(1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(O[C@@H]2CCN(C(=O)c3cc[n+](O)cc3)C2)cc1
InChIInChI=1S/C17H19N2O4/c1-22-14-2-4-15(5-3-14)23-16-8-9-18(12-16)17(20)13-6-10-19(21)11-7-13/h2-7,10-11,16,21H,8-9,12H2,1H3/q+1/t16-/m1/s1
InChIKeyJQHNTZXSBKNCMM-MRXNPFEDSA-N
XLogP1.51
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxypyridin-1-ium-3-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone
CID 90138028
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
(4-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 44781860
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
[(3R)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100635081
cyclopropyl-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396800
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197
(4-tert-butylphenyl)-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methanone
CID 124568876
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 166377497
1-(4-cyclobutyloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 119354149

Frequently Asked Questions

What is the IUPAC name of (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone (CID 58357528) is (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone is COc1ccc(O[C@@H]2CCN(C(=O)c3cc[n+](O)cc3)C2)cc1.
What is the InChIKey of (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone?
The InChIKey is JQHNTZXSBKNCMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19N2O4/c1-22-14-2-4-15(5-3-14)23-16-8-9-18(12-16)17(20)13-6-10-19(21)11-7-13/h2-7,10-11,16,21H,8-9,12H2,1H3/q+1/t16-/m1/s1.
What are the key properties of (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone?
(1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone has a molecular weight of 315.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58357528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).