(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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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).