methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate

C10H19NO5S — CID 116636738

IUPACmethyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO5S/c1-16-10(13)8-17(14,15)11-6-4-2-3-5-9(11)7-12/h9,12H,2-8H2,1H3
InChIKeyFCDBIRPPNOVZLY-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.27
Rot. Bonds4

About methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate

methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate (PubChem CID 116636738) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
PubChem CID116636738
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Namemethyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO5S/c1-16-10(13)8-17(14,15)11-6-4-2-3-5-9(11)7-12/h9,12H,2-8H2,1H3
InChIKeyFCDBIRPPNOVZLY-UHFFFAOYSA-N
XLogP-0.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(2-oxopropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79546798
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylacetic acid
CID 43578571
methyl 2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79547052
methyl 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylacetate
CID 55169536
(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61359148
methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate
CID 63665399
methyl 2-[(2R)-2-methylazetidin-1-yl]sulfonylacetate
CID 174290633
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832
methyl 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylate
CID 103342459
methyl 1-(2-ethoxy-2-oxoethyl)sulfonylpiperidine-2-carboxylate
CID 78953815

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate (CID 116636738) is methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CCCCCC1CO.
What is the InChIKey of methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate?
The InChIKey is FCDBIRPPNOVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-16-10(13)8-17(14,15)11-6-4-2-3-5-9(11)7-12/h9,12H,2-8H2,1H3.
What are the key properties of methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate?
methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate has a molecular weight of 265.33 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate is sourced from PubChem (CID 116636738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).