3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine

C13H17FN2O3 — CID 71014344

IUPAC3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine
SMILESCOC(CC1CNCC1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3/c1-19-13(9-2-4-11(14)5-3-9)6-10-7-15-8-12(10)16(17)18/h2-5,10,12-13,15H,6-8H2,1H3
InChIKeyQPCCXINOTJRLHL-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.77
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine

3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine (PubChem CID 71014344) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine
PubChem CID71014344
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine
SMILESCOC(CC1CNCC1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3/c1-19-13(9-2-4-11(14)5-3-9)6-10-7-15-8-12(10)16(17)18/h2-5,10,12-13,15H,6-8H2,1H3
InChIKeyQPCCXINOTJRLHL-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine (CID 71014344) is 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine is COC(CC1CNCC1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine?
The InChIKey is QPCCXINOTJRLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-13(9-2-4-11(14)5-3-9)6-10-7-15-8-12(10)16(17)18/h2-5,10,12-13,15H,6-8H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine?
3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine has a molecular weight of 268.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-methoxyethyl]-4-nitropyrrolidine is sourced from PubChem (CID 71014344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).