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

C11H13FN2O4 — CID 68984308

IUPAC[(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1cc(F)cc(O[C@@H]2CN[C@@H](CO)C2)c1
InChIInChI=1S/C11H13FN2O4/c12-7-1-9(14(16)17)4-10(2-7)18-11-3-8(6-15)13-5-11/h1-2,4,8,11,13,15H,3,5-6H2/t8-,11+/m1/s1
InChIKeyRELGIGQYQKQPMM-KCJUWKMLSA-N
MW256.23 g/mol
LogP0.84
Rot. Bonds4

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

[(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol (PubChem CID 68984308) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol
PubChem CID68984308
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name[(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1cc(F)cc(O[C@@H]2CN[C@@H](CO)C2)c1
InChIInChI=1S/C11H13FN2O4/c12-7-1-9(14(16)17)4-10(2-7)18-11-3-8(6-15)13-5-11/h1-2,4,8,11,13,15H,3,5-6H2/t8-,11+/m1/s1
InChIKeyRELGIGQYQKQPMM-KCJUWKMLSA-N
XLogP0.84
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.84
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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Related Compounds

2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol
CID 142926578
3-(3-fluoro-5-nitrophenoxy)cyclopentan-1-amine
CID 79465301
(3R)-3-(3-fluoro-5-nitrophenoxy)phospholane
CID 71215607
1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene
CID 80752281
(6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 68983256
1-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
(3-fluoro-5-nitrophenoxy)-hydroxy-oxophosphanium
CID 175445646
[(2R,4R)-4-(4-fluorophenoxy)piperidin-2-yl]methanol
CID 66961888
1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene
CID 80752056
1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 80753207
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 80743587
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol (CID 68984308) is [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol is O=[N+]([O-])c1cc(F)cc(O[C@@H]2CN[C@@H](CO)C2)c1.
What is the InChIKey of [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol?
The InChIKey is RELGIGQYQKQPMM-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H13FN2O4/c12-7-1-9(14(16)17)4-10(2-7)18-11-3-8(6-15)13-5-11/h1-2,4,8,11,13,15H,3,5-6H2/t8-,11+/m1/s1.
What are the key properties of [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol?
[(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol has a molecular weight of 256.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 68984308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).