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

C19H27NO6 — CID 10872240

IUPAC(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
SMILESCOC[C@@H]1OC(C)([C@H]2[C@H](C)C(=O)N2c2ccc(OC)cc2)O[C@H]1COC
InChIInChI=1S/C19H27NO6/c1-12-17(19(2)25-15(10-22-3)16(26-19)11-23-4)20(18(12)21)13-6-8-14(24-5)9-7-13/h6-9,12,15-17H,10-11H2,1-5H3/t12-,15-,16-,17+/m0/s1
InChIKeyIHPUSYNAJRWFHR-OSMBCOQSSA-N
MW365.43 g/mol
LogP1.84
Rot. Bonds7

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

(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one (PubChem CID 10872240) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
PubChem CID10872240
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
SMILESCOC[C@@H]1OC(C)([C@H]2[C@H](C)C(=O)N2c2ccc(OC)cc2)O[C@H]1COC
InChIInChI=1S/C19H27NO6/c1-12-17(19(2)25-15(10-22-3)16(26-19)11-23-4)20(18(12)21)13-6-8-14(24-5)9-7-13/h6-9,12,15-17H,10-11H2,1-5H3/t12-,15-,16-,17+/m0/s1
InChIKeyIHPUSYNAJRWFHR-OSMBCOQSSA-N
XLogP1.84
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
(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)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
CID 10059704
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 177457722
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The IUPAC name of (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) is (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one is COC[C@@H]1OC(C)([C@H]2[C@H](C)C(=O)N2c2ccc(OC)cc2)O[C@H]1COC.
What is the InChIKey of (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The InChIKey is IHPUSYNAJRWFHR-OSMBCOQSSA-N. The full InChI is InChI=1S/C19H27NO6/c1-12-17(19(2)25-15(10-22-3)16(26-19)11-23-4)20(18(12)21)13-6-8-14(24-5)9-7-13/h6-9,12,15-17H,10-11H2,1-5H3/t12-,15-,16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one has a molecular weight of 365.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one is sourced from PubChem (CID 10872240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).