(3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one

C15H13NO2 — CID 71661794

IUPAC(3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one
SMILESC[C@@]1(c2ccccc2)C(=O)O[C@@H]1c1ccccn1
InChIInChI=1S/C15H13NO2/c1-15(11-7-3-2-4-8-11)13(18-14(15)17)12-9-5-6-10-16-12/h2-10,13H,1H3/t13-,15+/m1/s1
InChIKeyZKEMVKYOEORRTL-HIFRSBDPSA-N
MW239.27 g/mol
LogP2.64
Rot. Bonds2

About (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one

(3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one (PubChem CID 71661794) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one
PubChem CID71661794
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name(3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one
SMILESC[C@@]1(c2ccccc2)C(=O)O[C@@H]1c1ccccn1
InChIInChI=1S/C15H13NO2/c1-15(11-7-3-2-4-8-11)13(18-14(15)17)12-9-5-6-10-16-12/h2-10,13H,1H3/t13-,15+/m1/s1
InChIKeyZKEMVKYOEORRTL-HIFRSBDPSA-N
XLogP2.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.64
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,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one?
The IUPAC name of (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one (CID 71661794) is (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one?
The canonical SMILES for (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one is C[C@@]1(c2ccccc2)C(=O)O[C@@H]1c1ccccn1.
What is the InChIKey of (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one?
The InChIKey is ZKEMVKYOEORRTL-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H13NO2/c1-15(11-7-3-2-4-8-11)13(18-14(15)17)12-9-5-6-10-16-12/h2-10,13H,1H3/t13-,15+/m1/s1.
What are the key properties of (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one?
(3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one has a molecular weight of 239.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-3-phenyl-4-pyridin-2-yloxetan-2-one is sourced from PubChem (CID 71661794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).