(3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one

C16H14FNO2 — CID 71662655

IUPAC(3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one
SMILESCC[C@@]1(c2ccc(F)cc2)C(=O)O[C@H]1c1ccccn1
InChIInChI=1S/C16H14FNO2/c1-2-16(11-6-8-12(17)9-7-11)14(20-15(16)19)13-5-3-4-10-18-13/h3-10,14H,2H2,1H3/t14-,16-/m0/s1
InChIKeyBFSJLGOHIGXVTE-HOCLYGCPSA-N
MW271.29 g/mol
LogP3.17
Rot. Bonds3

About (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one

(3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one (PubChem CID 71662655) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one
PubChem CID71662655
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name(3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one
SMILESCC[C@@]1(c2ccc(F)cc2)C(=O)O[C@H]1c1ccccn1
InChIInChI=1S/C16H14FNO2/c1-2-16(11-6-8-12(17)9-7-11)14(20-15(16)19)13-5-3-4-10-18-13/h3-10,14H,2H2,1H3/t14-,16-/m0/s1
InChIKeyBFSJLGOHIGXVTE-HOCLYGCPSA-N
XLogP3.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one
CID 71661794
2-[(2S,3S)-3-ethyl-3-phenyloxiran-2-yl]pyridine
CID 101468002
(3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one
CID 122369354
1-[5-(4-fluorophenyl)-2-pyridin-2-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576941
1-(4-fluorophenyl)-5-pyridin-2-ylimidazolidin-2-one
CID 82132304
2-(diaziridin-3-yl)pyridine
CID 163685048
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate
CID 71622602
2-[4-[4-[4-(4-fluorophenyl)phenyl]phenyl]phenyl]pyridine
CID 171056601
bis(2-(4-fluorophenyl)pyridine);iridium(3+);trihexafluorophosphate
CID 175720169
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110277017
propane;2-pyridin-2-ylpyridine
CID 158168510

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one?
The IUPAC name of (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one (CID 71662655) is (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one.
What is the SMILES notation for (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one?
The canonical SMILES for (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one is CC[C@@]1(c2ccc(F)cc2)C(=O)O[C@H]1c1ccccn1.
What is the InChIKey of (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one?
The InChIKey is BFSJLGOHIGXVTE-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-2-16(11-6-8-12(17)9-7-11)14(20-15(16)19)13-5-3-4-10-18-13/h3-10,14H,2H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one?
(3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one has a molecular weight of 271.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one is sourced from PubChem (CID 71662655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).