benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate

C13H16FNO4 — CID 10468284

IUPACbenzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](F)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16FNO4/c14-10-6-15(7-11(16)12(10)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8H2/t10-,11+,12-/m1/s1
InChIKeyUVQFFQPZAARFFG-GRYCIOLGSA-N
MW269.27 g/mol
LogP0.70
Rot. Bonds2

About benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate

benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate (PubChem CID 10468284) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate
PubChem CID10468284
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Namebenzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](F)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16FNO4/c14-10-6-15(7-11(16)12(10)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8H2/t10-,11+,12-/m1/s1
InChIKeyUVQFFQPZAARFFG-GRYCIOLGSA-N
XLogP0.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate (CID 10468284) is benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](F)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate?
The InChIKey is UVQFFQPZAARFFG-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H16FNO4/c14-10-6-15(7-11(16)12(10)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8H2/t10-,11+,12-/m1/s1.
What are the key properties of benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate?
benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate has a molecular weight of 269.27 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S,5S)-3-fluoro-4,5-dihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 10468284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).