[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

C18H20N2O3 — CID 97313584

IUPAC[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCOc1cccc(C[C@H]2CCCN2C(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C18H20N2O3/c1-23-16-8-4-6-14(13-16)12-15-7-5-10-19(15)18(21)17-9-2-3-11-20(17)22/h2-4,6,8-9,11,13,15H,5,7,10,12H2,1H3/t15-/m1/s1
InChIKeyODOYOJAAYNMPJJ-OAHLLOKOSA-N
MW312.37 g/mol
LogP2.18
Rot. Bonds4

About [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 97313584) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID97313584
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCOc1cccc(C[C@H]2CCCN2C(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C18H20N2O3/c1-23-16-8-4-6-14(13-16)12-15-7-5-10-19(15)18(21)17-9-2-3-11-20(17)22/h2-4,6,8-9,11,13,15H,5,7,10,12H2,1H3/t15-/m1/s1
InChIKeyODOYOJAAYNMPJJ-OAHLLOKOSA-N
XLogP2.18
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 97313584) is [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is COc1cccc(C[C@H]2CCCN2C(=O)c2cccc[n+]2[O-])c1.
What is the InChIKey of [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is ODOYOJAAYNMPJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-23-16-8-4-6-14(13-16)12-15-7-5-10-19(15)18(21)17-9-2-3-11-20(17)22/h2-4,6,8-9,11,13,15H,5,7,10,12H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 312.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 97313584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).