benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate

C15H20FNO3 — CID 122547417

IUPACbenzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC(O)C(F)C1
InChIInChI=1S/C15H20FNO3/c16-13-10-17(9-5-4-8-14(13)18)15(19)20-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11H2
InChIKeyLFESIQATLNMJMM-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.51
Rot. Bonds2

About benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate

benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate (PubChem CID 122547417) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
PubChem CID122547417
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namebenzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC(O)C(F)C1
InChIInChI=1S/C15H20FNO3/c16-13-10-17(9-5-4-8-14(13)18)15(19)20-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11H2
InChIKeyLFESIQATLNMJMM-UHFFFAOYSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate?
The IUPAC name of benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate (CID 122547417) is benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate?
The canonical SMILES for benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC(O)C(F)C1.
What is the InChIKey of benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate?
The InChIKey is LFESIQATLNMJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-13-10-17(9-5-4-8-14(13)18)15(19)20-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11H2.
What are the key properties of benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate?
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate is sourced from PubChem (CID 122547417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).