(3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one

C25H21NO3Se — CID 102273667

IUPAC(3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one
SMILESC#CCO[C@@]1([Se]c2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H21NO3Se/c1-3-18-29-25(30-22-12-8-5-9-13-22)23(19-10-6-4-7-11-19)26(24(25)27)20-14-16-21(28-2)17-15-20/h1,4-17,23H,18H2,2H3/t23-,25+/m1/s1
InChIKeyVJVSMXHZFMYNNK-NOZRDPDXSA-N
MW462.41 g/mol
LogP3.16
Rot. Bonds7

About (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one

(3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one (PubChem CID 102273667) has the molecular formula C25H21NO3Se and a molecular weight of 462.41 g/mol. Its IUPAC name is (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one
PubChem CID102273667
Molecular FormulaC25H21NO3Se
Molecular Weight462.41 g/mol
Exact Mass463.07
IUPAC Name(3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one
SMILESC#CCO[C@@]1([Se]c2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H21NO3Se/c1-3-18-29-25(30-22-12-8-5-9-13-22)23(19-10-6-4-7-11-19)26(24(25)27)20-14-16-21(28-2)17-15-20/h1,4-17,23H,18H2,2H3/t23-,25+/m1/s1
InChIKeyVJVSMXHZFMYNNK-NOZRDPDXSA-N
XLogP3.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one (CID 102273667) is (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one is C#CCO[C@@]1([Se]c2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one?
The InChIKey is VJVSMXHZFMYNNK-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H21NO3Se/c1-3-18-29-25(30-22-12-8-5-9-13-22)23(19-10-6-4-7-11-19)26(24(25)27)20-14-16-21(28-2)17-15-20/h1,4-17,23H,18H2,2H3/t23-,25+/m1/s1.
What are the key properties of (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one?
(3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one has a molecular weight of 462.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-methoxyphenyl)-4-phenyl-3-phenylselanyl-3-prop-2-ynoxyazetidin-2-one is sourced from PubChem (CID 102273667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).