methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate

C13H21NO5S — CID 61010521

IUPACmethyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S/c1-19-12(15)8-11-4-2-3-6-14(11)13(16)10-5-7-20(17,18)9-10/h10-11H,2-9H2,1H3
InChIKeyMMRBFXVSMHTSLS-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.37
Rot. Bonds3

About methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate

methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate (PubChem CID 61010521) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate
PubChem CID61010521
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Namemethyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S/c1-19-12(15)8-11-4-2-3-6-14(11)13(16)10-5-7-20(17,18)9-10/h10-11H,2-9H2,1H3
InChIKeyMMRBFXVSMHTSLS-UHFFFAOYSA-N
XLogP0.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
methyl 2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetate
CID 54899857
methyl 1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410317
methyl 2-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-2-oxoacetate
CID 20713862
2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
CID 136513735
methyl 2-[1-(2-aminocyclopentanecarbonyl)piperidin-2-yl]acetate
CID 64823425
methyl 2-[1-(dimethylcarbamoyl)piperidin-2-yl]acetate
CID 79154755
methyl 2-[1-(ethylcarbamoyl)piperidin-2-yl]acetate
CID 61010980
methyl 2-[1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]acetate
CID 106828161
[(3R)-1,1-dioxothiolan-3-yl]-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129430499
[(3R)-1,1-dioxothiolan-3-yl]-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129430501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate (CID 61010521) is methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate?
The InChIKey is MMRBFXVSMHTSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-19-12(15)8-11-4-2-3-6-14(11)13(16)10-5-7-20(17,18)9-10/h10-11H,2-9H2,1H3.
What are the key properties of methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate?
methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate has a molecular weight of 303.38 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate is sourced from PubChem (CID 61010521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).