(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one

C15H17NO3 — CID 101112443

IUPAC(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](C)[C@@H]2/C=C/C(C)=O)cc1
InChIInChI=1S/C15H17NO3/c1-10(17)4-9-14-11(2)15(18)16(14)12-5-7-13(19-3)8-6-12/h4-9,11,14H,1-3H3/b9-4+/t11-,14+/m1/s1
InChIKeyQUHSQFNFUFATMK-QEGZFYDDSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds4

About (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one

(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one (PubChem CID 101112443) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
PubChem CID101112443
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](C)[C@@H]2/C=C/C(C)=O)cc1
InChIInChI=1S/C15H17NO3/c1-10(17)4-9-14-11(2)15(18)16(14)12-5-7-13(19-3)8-6-12/h4-9,11,14H,1-3H3/b9-4+/t11-,14+/m1/s1
InChIKeyQUHSQFNFUFATMK-QEGZFYDDSA-N
XLogP2.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[(2R,3S)-1-(4-methoxyphenyl)-3-methyl-4-oxoazetidin-2-yl]prop-2-enoate
CID 23248228
(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
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 177457722
methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate
CID 10733360
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
CID 10590255
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
CID 10059704
[(3Z)-3-ethylidene-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] acetate
CID 12050447
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(4S)-1-(4-methoxyphenyl)-4-methyl-3-methylideneazetidin-2-one
CID 10655761

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one (CID 101112443) is (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one is COc1ccc(N2C(=O)[C@H](C)[C@@H]2/C=C/C(C)=O)cc1.
What is the InChIKey of (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one?
The InChIKey is QUHSQFNFUFATMK-QEGZFYDDSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(17)4-9-14-11(2)15(18)16(14)12-5-7-13(19-3)8-6-12/h4-9,11,14H,1-3H3/b9-4+/t11-,14+/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one?
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one is sourced from PubChem (CID 101112443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).