5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)

C13H13F6N3O7 — CID 86656286

IUPAC5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(O[C@@H]2CCNC2)nc1
InChIInChI=1S/C9H11N3O3.2C2HF3O2/c13-12(14)7-1-2-9(11-5-7)15-8-3-4-10-6-8;2*3-2(4,5)1(6)7/h1-2,5,8,10H,3-4,6H2;2*(H,6,7)/t8-;;/m1../s1
InChIKeyPFEKREDVKITJQV-YCBDHFTFSA-N
MW437.25 g/mol
LogP2.00
Rot. Bonds3

About 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)

5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86656286) has the molecular formula C13H13F6N3O7 and a molecular weight of 437.25 g/mol. Its IUPAC name is 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID86656286
Molecular FormulaC13H13F6N3O7
Molecular Weight437.25 g/mol
Exact Mass437.07
IUPAC Name5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(O[C@@H]2CCNC2)nc1
InChIInChI=1S/C9H11N3O3.2C2HF3O2/c13-12(14)7-1-2-9(11-5-7)15-8-3-4-10-6-8;2*3-2(4,5)1(6)7/h1-2,5,8,10H,3-4,6H2;2*(H,6,7)/t8-;;/m1../s1
InChIKeyPFEKREDVKITJQV-YCBDHFTFSA-N
XLogP2.00
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid) (CID 86656286) is 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(O[C@@H]2CCNC2)nc1.
What is the InChIKey of 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PFEKREDVKITJQV-YCBDHFTFSA-N. The full InChI is InChI=1S/C9H11N3O3.2C2HF3O2/c13-12(14)7-1-2-9(11-5-7)15-8-3-4-10-6-8;2*3-2(4,5)1(6)7/h1-2,5,8,10H,3-4,6H2;2*(H,6,7)/t8-;;/m1../s1.
What are the key properties of 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid)?
5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 437.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86656286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).