2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol

C12H15FN2O4 — CID 142926578

IUPAC2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cc(F)cc(O[C@H]2CN[C@H](CCO)C2)c1
InChIInChI=1S/C12H15FN2O4/c13-8-3-10(15(17)18)6-11(4-8)19-12-5-9(1-2-16)14-7-12/h3-4,6,9,12,14,16H,1-2,5,7H2/t9-,12-/m1/s1
InChIKeyWWPUGFODRNQDQX-BXKDBHETSA-N
MW270.26 g/mol
LogP1.23
Rot. Bonds5

About 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol

2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol (PubChem CID 142926578) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol
PubChem CID142926578
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cc(F)cc(O[C@H]2CN[C@H](CCO)C2)c1
InChIInChI=1S/C12H15FN2O4/c13-8-3-10(15(17)18)6-11(4-8)19-12-5-9(1-2-16)14-7-12/h3-4,6,9,12,14,16H,1-2,5,7H2/t9-,12-/m1/s1
InChIKeyWWPUGFODRNQDQX-BXKDBHETSA-N
XLogP1.23
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
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-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol (CID 142926578) is 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol is O=[N+]([O-])c1cc(F)cc(O[C@H]2CN[C@H](CCO)C2)c1.
What is the InChIKey of 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol?
The InChIKey is WWPUGFODRNQDQX-BXKDBHETSA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-8-3-10(15(17)18)6-11(4-8)19-12-5-9(1-2-16)14-7-12/h3-4,6,9,12,14,16H,1-2,5,7H2/t9-,12-/m1/s1.
What are the key properties of 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol?
2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol has a molecular weight of 270.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 142926578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).