(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol

C11H13FN2O4 — CID 107350606

IUPAC(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1cccc(CN2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C11H13FN2O4/c12-11-7(2-1-3-8(11)14(17)18)4-13-5-9(15)10(16)6-13/h1-3,9-10,15-16H,4-6H2/t9-,10+
InChIKeyOQXZFZZTTJESPT-AOOOYVTPSA-N
MW256.23 g/mol
LogP0.27
Rot. Bonds3

About (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol

(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 107350606) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
PubChem CID107350606
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1cccc(CN2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C11H13FN2O4/c12-11-7(2-1-3-8(11)14(17)18)4-13-5-9(15)10(16)6-13/h1-3,9-10,15-16H,4-6H2/t9-,10+
InChIKeyOQXZFZZTTJESPT-AOOOYVTPSA-N
XLogP0.27
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.27
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

1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 107348386
2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 107348429
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 107348349
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol (CID 107350606) is (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol is O=[N+]([O-])c1cccc(CN2C[C@@H](O)[C@@H](O)C2)c1F.
What is the InChIKey of (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is OQXZFZZTTJESPT-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H13FN2O4/c12-11-7(2-1-3-8(11)14(17)18)4-13-5-9(15)10(16)6-13/h1-3,9-10,15-16H,4-6H2/t9-,10+.
What are the key properties of (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol?
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 256.23 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 107350606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).