benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate

C14H17NO4S — CID 57311579

IUPACbenzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate
SMILESCC1C(=O)N(CC(=O)OCc2ccccc2)C1S(C)=O
InChIInChI=1S/C14H17NO4S/c1-10-13(17)15(14(10)20(2)18)8-12(16)19-9-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3
InChIKeyKPCAVONRJDOUJM-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.91
Rot. Bonds5

About benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate

benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate (PubChem CID 57311579) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate
PubChem CID57311579
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namebenzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate
SMILESCC1C(=O)N(CC(=O)OCc2ccccc2)C1S(C)=O
InChIInChI=1S/C14H17NO4S/c1-10-13(17)15(14(10)20(2)18)8-12(16)19-9-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3
InChIKeyKPCAVONRJDOUJM-UHFFFAOYSA-N
XLogP0.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
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benzyl 2-aminoacetate
CID 122130027
benzyl 2-aminoacetate;hydrochloride
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benzyl 2-(4-hydroxy-2-methylpiperidin-1-yl)acetate
CID 167142775
benzyl 2-[[2-(3,6-dimethyl-2-oxopiperazin-1-yl)acetyl]amino]acetate
CID 91343931
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid
CID 131716455
3-methyl-6-oxo-1-(2-oxo-2-phenylmethoxyethyl)-1,3-diazinane-4-carboxylic acid
CID 20657678

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate?
The IUPAC name of benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate (CID 57311579) is benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate.
What is the SMILES notation for benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate?
The canonical SMILES for benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate is CC1C(=O)N(CC(=O)OCc2ccccc2)C1S(C)=O.
What is the InChIKey of benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate?
The InChIKey is KPCAVONRJDOUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-13(17)15(14(10)20(2)18)8-12(16)19-9-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate?
benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate has a molecular weight of 295.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate is sourced from PubChem (CID 57311579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).