2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine

C13H17FN2O3 — CID 71014499

IUPAC2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine
SMILESCOC(CC1NCCC1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C13H17FN2O3/c1-19-13(9-4-2-3-5-10(9)14)8-11-12(16(17)18)6-7-15-11/h2-5,11-13,15H,6-8H2,1H3
InChIKeyADIJLTICMILXIP-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.91
Rot. Bonds5

About 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine

2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine (PubChem CID 71014499) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine
PubChem CID71014499
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine
SMILESCOC(CC1NCCC1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C13H17FN2O3/c1-19-13(9-4-2-3-5-10(9)14)8-11-12(16(17)18)6-7-15-11/h2-5,11-13,15H,6-8H2,1H3
InChIKeyADIJLTICMILXIP-UHFFFAOYSA-N
XLogP1.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine (CID 71014499) is 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine is COC(CC1NCCC1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine?
The InChIKey is ADIJLTICMILXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-13(9-4-2-3-5-10(9)14)8-11-12(16(17)18)6-7-15-11/h2-5,11-13,15H,6-8H2,1H3.
What are the key properties of 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine?
2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine has a molecular weight of 268.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-methoxyethyl]-3-nitropyrrolidine is sourced from PubChem (CID 71014499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).