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

C13H16FNO3 — CID 67230132

IUPACbenzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@@H](F)C1
InChIInChI=1S/C13H16FNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12+/m0/s1
InChIKeyRKRKELORNFODMN-NWDGAFQWSA-N
MW253.27 g/mol
LogP1.73
Rot. Bonds2

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

benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate (PubChem CID 67230132) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate
PubChem CID67230132
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namebenzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@@H](F)C1
InChIInChI=1S/C13H16FNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12+/m0/s1
InChIKeyRKRKELORNFODMN-NWDGAFQWSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate (CID 67230132) is benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate is 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?
The InChIKey is RKRKELORNFODMN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12+/m0/s1.
What are the key properties of benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67230132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).