2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine

C16H16FN3O3 — CID 97018220

IUPAC2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CC[C@@H](OCc2ccccn2)C1
InChIInChI=1S/C16H16FN3O3/c17-12-4-5-15(16(9-12)20(21)22)19-8-6-14(10-19)23-11-13-3-1-2-7-18-13/h1-5,7,9,14H,6,8,10-11H2/t14-/m1/s1
InChIKeyAMJRUIDTBJAUPL-CQSZACIVSA-N
MW317.32 g/mol
LogP2.92
Rot. Bonds5

About 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine

2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine (PubChem CID 97018220) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine.

Molecular Properties

Compound Name2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine
PubChem CID97018220
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CC[C@@H](OCc2ccccn2)C1
InChIInChI=1S/C16H16FN3O3/c17-12-4-5-15(16(9-12)20(21)22)19-8-6-14(10-19)23-11-13-3-1-2-7-18-13/h1-5,7,9,14H,6,8,10-11H2/t14-/m1/s1
InChIKeyAMJRUIDTBJAUPL-CQSZACIVSA-N
XLogP2.92
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine?
The IUPAC name of 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine (CID 97018220) is 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine.
What is the SMILES notation for 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine?
The canonical SMILES for 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine is O=[N+]([O-])c1cc(F)ccc1N1CC[C@@H](OCc2ccccn2)C1.
What is the InChIKey of 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine?
The InChIKey is AMJRUIDTBJAUPL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-12-4-5-15(16(9-12)20(21)22)19-8-6-14(10-19)23-11-13-3-1-2-7-18-13/h1-5,7,9,14H,6,8,10-11H2/t14-/m1/s1.
What are the key properties of 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine?
2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine has a molecular weight of 317.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]oxymethyl]pyridine is sourced from PubChem (CID 97018220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).