[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate

C13H15FN2O6 — CID 142537483

IUPAC[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
SMILESNCC1OC(O)CC(F)C1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15FN2O6/c14-9-5-11(17)21-10(6-15)12(9)22-13(18)7-1-3-8(4-2-7)16(19)20/h1-4,9-12,17H,5-6,15H2
InChIKeyORZKIWGPXHWPMP-UHFFFAOYSA-N
MW314.27 g/mol
LogP0.52
Rot. Bonds4

About [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate

[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate (PubChem CID 142537483) has the molecular formula C13H15FN2O6 and a molecular weight of 314.27 g/mol. Its IUPAC name is [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
PubChem CID142537483
Molecular FormulaC13H15FN2O6
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Name[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
SMILESNCC1OC(O)CC(F)C1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15FN2O6/c14-9-5-11(17)21-10(6-15)12(9)22-13(18)7-1-3-8(4-2-7)16(19)20/h1-4,9-12,17H,5-6,15H2
InChIKeyORZKIWGPXHWPMP-UHFFFAOYSA-N
XLogP0.52
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
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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Related Compounds

[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate
CID 167267452
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 161298089
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] formate
CID 139575362
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
CID 131885113
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate (CID 142537483) is [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate is NCC1OC(O)CC(F)C1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate?
The InChIKey is ORZKIWGPXHWPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O6/c14-9-5-11(17)21-10(6-15)12(9)22-13(18)7-1-3-8(4-2-7)16(19)20/h1-4,9-12,17H,5-6,15H2.
What are the key properties of [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate?
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate has a molecular weight of 314.27 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 142537483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).