benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate

C26H32F2N2O6 — CID 154809529

IUPACbenzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@@H](F)C1.O=C(OCc1ccccc1)N1CC[C@H](O)[C@H](F)C1
InChIInChI=1S/2C13H16FNO3/c2*14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h2*1-5,11-12,16H,6-9H2/t2*11-,12+/m10/s1
InChIKeyPUZDZDCDIGMZOZ-FBVLPHPLSA-N
MW506.55 g/mol
LogP3.46
Rot. Bonds4

About benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate

benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate (PubChem CID 154809529) has the molecular formula C26H32F2N2O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
PubChem CID154809529
Molecular FormulaC26H32F2N2O6
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Namebenzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@@H](F)C1.O=C(OCc1ccccc1)N1CC[C@H](O)[C@H](F)C1
InChIInChI=1S/2C13H16FNO3/c2*14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h2*1-5,11-12,16H,6-9H2/t2*11-,12+/m10/s1
InChIKeyPUZDZDCDIGMZOZ-FBVLPHPLSA-N
XLogP3.46
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate (CID 154809529) is benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](O)[C@@H](F)C1.O=C(OCc1ccccc1)N1CC[C@H](O)[C@H](F)C1.
What is the InChIKey of benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The InChIKey is PUZDZDCDIGMZOZ-FBVLPHPLSA-N. The full InChI is InChI=1S/2C13H16FNO3/c2*14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h2*1-5,11-12,16H,6-9H2/t2*11-,12+/m10/s1.
What are the key properties of benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 154809529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).