methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate

C11H11BrFN3O4 — CID 75427021

IUPACmethyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(c2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11BrFN3O4/c1-20-10(17)11(13)2-3-15(6-11)9-8(16(18)19)4-7(12)5-14-9/h4-5H,2-3,6H2,1H3
InChIKeyJEORJIFTCWNXFL-UHFFFAOYSA-N
MW348.13 g/mol
LogP1.84
Rot. Bonds3

About methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate

methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate (PubChem CID 75427021) has the molecular formula C11H11BrFN3O4 and a molecular weight of 348.13 g/mol. Its IUPAC name is methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
PubChem CID75427021
Molecular FormulaC11H11BrFN3O4
Molecular Weight348.13 g/mol
Exact Mass346.99
IUPAC Namemethyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(c2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11BrFN3O4/c1-20-10(17)11(13)2-3-15(6-11)9-8(16(18)19)4-7(12)5-14-9/h4-5H,2-3,6H2,1H3
InChIKeyJEORJIFTCWNXFL-UHFFFAOYSA-N
XLogP1.84
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate (CID 75427021) is methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate is COC(=O)C1(F)CCN(c2ncc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is JEORJIFTCWNXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O4/c1-20-10(17)11(13)2-3-15(6-11)9-8(16(18)19)4-7(12)5-14-9/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate?
methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 348.13 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 75427021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).