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

C14H19FN2O3 — CID 125117327

IUPACbenzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESNC[C@]1(O)CCN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C14H19FN2O3/c15-12-8-17(7-6-14(12,19)10-16)13(18)20-9-11-4-2-1-3-5-11/h1-5,12,19H,6-10,16H2/t12-,14+/m0/s1
InChIKeyYGOVYAMIHUJJDA-GXTWGEPZSA-N
MW282.31 g/mol
LogP1.06
Rot. Bonds3

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

benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate (PubChem CID 125117327) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
PubChem CID125117327
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namebenzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESNC[C@]1(O)CCN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C14H19FN2O3/c15-12-8-17(7-6-14(12,19)10-16)13(18)20-9-11-4-2-1-3-5-11/h1-5,12,19H,6-10,16H2/t12-,14+/m0/s1
InChIKeyYGOVYAMIHUJJDA-GXTWGEPZSA-N
XLogP1.06
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl (3R,4S)-3-fluoro-4-methoxy-4-methylpiperidine-1-carboxylate
CID 90183765
benzyl 6-fluoro-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90177792
benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 121378621
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 (3S,4S)-4-benzyl-4-hydroxy-3-iodosyloxypiperidine-1-carboxylate
CID 142093005
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate (CID 125117327) is benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate is NC[C@]1(O)CCN(C(=O)OCc2ccccc2)C[C@@H]1F.
What is the InChIKey of benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The InChIKey is YGOVYAMIHUJJDA-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H19FN2O3/c15-12-8-17(7-6-14(12,19)10-16)13(18)20-9-11-4-2-1-3-5-11/h1-5,12,19H,6-10,16H2/t12-,14+/m0/s1.
What are the key properties of benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 125117327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).