methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate

C12H21NO5S — CID 62026194

IUPACmethyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H21NO5S/c1-18-12(15)6-9-4-2-3-5-13(9)10-7-19(16,17)8-11(10)14/h9-11,14H,2-8H2,1H3
InChIKeySBXBJAFALKCDFJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.44
Rot. Bonds3

About methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate

methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate (PubChem CID 62026194) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate
PubChem CID62026194
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H21NO5S/c1-18-12(15)6-9-4-2-3-5-13(9)10-7-19(16,17)8-11(10)14/h9-11,14H,2-8H2,1H3
InChIKeySBXBJAFALKCDFJ-UHFFFAOYSA-N
XLogP-0.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(2-methoxyethylamino)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-ol
CID 63855136
4-[2-(2-hydroxypropyl)piperidin-1-yl]-1,1-dioxothiolan-3-ol
CID 114337919
4-(2-methylpiperidin-1-yl)-1,1-dioxothiolan-3-ol chloride
CID 21179780
methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate
CID 61010521
methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
4-[2-[1-(methylamino)ethyl]piperidin-1-yl]-1,1-dioxothiolan-3-ol
CID 63855383
CID 87065582
CID 87065582
methyl 2-[1-[2-(methylamino)-2-oxoethyl]piperidin-2-yl]acetate
CID 62028286
methyl 2-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-2-oxoacetate
CID 20713862
methyl 2-[1-(5-oxaspiro[3.5]nonan-8-yl)piperidin-2-yl]acetate
CID 79919281
methyl 2-[1-(dimethylcarbamoyl)piperidin-2-yl]acetate
CID 79154755
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate (CID 62026194) is methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1C1CS(=O)(=O)CC1O.
What is the InChIKey of methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate?
The InChIKey is SBXBJAFALKCDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-18-12(15)6-9-4-2-3-5-13(9)10-7-19(16,17)8-11(10)14/h9-11,14H,2-8H2,1H3.
What are the key properties of methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate?
methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate has a molecular weight of 291.37 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate is sourced from PubChem (CID 62026194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).