methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate

C21H21NO6 — CID 12050437

IUPACmethyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H](C(C)(C)O)[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21NO6/c1-21(2,25)17-18(13-6-9-15-16(10-13)28-11-27-15)22(19(17)23)14-7-4-12(5-8-14)20(24)26-3/h4-10,17-18,25H,11H2,1-3H3/t17-,18-/m1/s1
InChIKeyTWISOTWLCFRFHF-QZTJIDSGSA-N
MW383.40 g/mol
LogP2.68
Rot. Bonds4

About methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate

methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate (PubChem CID 12050437) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate
PubChem CID12050437
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H](C(C)(C)O)[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21NO6/c1-21(2,25)17-18(13-6-9-15-16(10-13)28-11-27-15)22(19(17)23)14-7-4-12(5-8-14)20(24)26-3/h4-10,17-18,25H,11H2,1-3H3/t17-,18-/m1/s1
InChIKeyTWISOTWLCFRFHF-QZTJIDSGSA-N
XLogP2.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate with MolForge

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Related Compounds

(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504201
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665869
methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate
CID 92671973
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665354
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate (CID 12050437) is methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@H](C(C)(C)O)[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate?
The InChIKey is TWISOTWLCFRFHF-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H21NO6/c1-21(2,25)17-18(13-6-9-15-16(10-13)28-11-27-15)22(19(17)23)14-7-4-12(5-8-14)20(24)26-3/h4-10,17-18,25H,11H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate?
methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]benzoate is sourced from PubChem (CID 12050437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).