benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate

C18H19FN2O3 — CID 12016071

IUPACbenzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(c2cccnc2F)CC1
InChIInChI=1S/C18H19FN2O3/c19-16-15(7-4-10-20-16)18(23)8-11-21(12-9-18)17(22)24-13-14-5-2-1-3-6-14/h1-7,10,23H,8-9,11-13H2
InChIKeyMQTSRBZFPZJVIG-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.84
Rot. Bonds3

About benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate

benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 12016071) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID12016071
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Namebenzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(c2cccnc2F)CC1
InChIInChI=1S/C18H19FN2O3/c19-16-15(7-4-10-20-16)18(23)8-11-21(12-9-18)17(22)24-13-14-5-2-1-3-6-14/h1-7,10,23H,8-9,11-13H2
InChIKeyMQTSRBZFPZJVIG-UHFFFAOYSA-N
XLogP2.84
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 143194856
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl spiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-piperidine]-1'-carboxylate
CID 163321248
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate
CID 155273044

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate (CID 12016071) is benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(O)(c2cccnc2F)CC1.
What is the InChIKey of benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MQTSRBZFPZJVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-16-15(7-4-10-20-16)18(23)8-11-21(12-9-18)17(22)24-13-14-5-2-1-3-6-14/h1-7,10,23H,8-9,11-13H2.
What are the key properties of benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate?
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 12016071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).