(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one

C15H19NO2 — CID 177457722

IUPAC(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
SMILESC/C=C(\C)[C@@H]1[C@@H](C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C15H19NO2/c1-5-10(2)14-11(3)15(17)16(14)12-6-8-13(18-4)9-7-12/h5-9,11,14H,1-4H3/b10-5+/t11-,14-/m1/s1
InChIKeyKOZOOSXKXKDFNO-CEQSHWFKSA-N
MW245.32 g/mol
LogP3.01
Rot. Bonds3

About (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one

(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one (PubChem CID 177457722) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
PubChem CID177457722
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
SMILESC/C=C(\C)[C@@H]1[C@@H](C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C15H19NO2/c1-5-10(2)14-11(3)15(17)16(14)12-6-8-13(18-4)9-7-12/h5-9,11,14H,1-4H3/b10-5+/t11-,14-/m1/s1
InChIKeyKOZOOSXKXKDFNO-CEQSHWFKSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
(3R,4S)-3-ethenyl-1-(4-methoxyphenyl)-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
CID 10064561
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
methyl (Z)-3-[(2R,3S)-1-(4-methoxyphenyl)-3-methyl-4-oxoazetidin-2-yl]prop-2-enoate
CID 23248228
(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
CID 10059704
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
CID 15459112
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one (CID 177457722) is (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one is C/C=C(\C)[C@@H]1[C@@H](C)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The InChIKey is KOZOOSXKXKDFNO-CEQSHWFKSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-10(2)14-11(3)15(17)16(14)12-6-8-13(18-4)9-7-12/h5-9,11,14H,1-4H3/b10-5+/t11-,14-/m1/s1.
What are the key properties of (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one has a molecular weight of 245.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one is sourced from PubChem (CID 177457722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).