(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one

C20H27NO7 — CID 10949239

IUPAC(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOC[C@@H]1OC(C)([C@@H]2C(C(C)=O)C(=O)N2c2ccc(OC)cc2)O[C@H]1COC
InChIInChI=1S/C20H27NO7/c1-12(22)17-18(20(2)27-15(10-24-3)16(28-20)11-25-4)21(19(17)23)13-6-8-14(26-5)9-7-13/h6-9,15-18H,10-11H2,1-5H3/t15-,16-,17?,18-/m0/s1
InChIKeyJHXFODUQTPLFCI-VRAMHSHPSA-N
MW393.44 g/mol
LogP1.41
Rot. Bonds8

About (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one

(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 10949239) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID10949239
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOC[C@@H]1OC(C)([C@@H]2C(C(C)=O)C(=O)N2c2ccc(OC)cc2)O[C@H]1COC
InChIInChI=1S/C20H27NO7/c1-12(22)17-18(20(2)27-15(10-24-3)16(28-20)11-25-4)21(19(17)23)13-6-8-14(26-5)9-7-13/h6-9,15-18H,10-11H2,1-5H3/t15-,16-,17?,18-/m0/s1
InChIKeyJHXFODUQTPLFCI-VRAMHSHPSA-N
XLogP1.41
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 10872240
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 46184062
(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 44596536
(3S,4S)-4-benzoyl-1-(4-methoxyphenyl)-3-prop-1-en-2-ylazetidin-2-one
CID 102241614
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(1S,2R,5R,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308948
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(1S,2S,5R,6S,7R)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7003351
(1S,2R,5R,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308947
(1S,2S,5S,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174086

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one (CID 10949239) is (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one is COC[C@@H]1OC(C)([C@@H]2C(C(C)=O)C(=O)N2c2ccc(OC)cc2)O[C@H]1COC.
What is the InChIKey of (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is JHXFODUQTPLFCI-VRAMHSHPSA-N. The full InChI is InChI=1S/C20H27NO7/c1-12(22)17-18(20(2)27-15(10-24-3)16(28-20)11-25-4)21(19(17)23)13-6-8-14(26-5)9-7-13/h6-9,15-18H,10-11H2,1-5H3/t15-,16-,17?,18-/m0/s1.
What are the key properties of (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 393.44 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 10949239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).