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

C14H23NO5S — CID 61009428

IUPACmethyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H23NO5S/c1-20-14(17)9-12-4-2-3-6-15(12)13(16)8-11-5-7-21(18,19)10-11/h11-12H,2-10H2,1H3
InChIKeyAKOLSJUKYLWEKA-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.76
Rot. Bonds4

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

methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate (PubChem CID 61009428) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
PubChem CID61009428
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Namemethyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H23NO5S/c1-20-14(17)9-12-4-2-3-6-15(12)13(16)8-11-5-7-21(18,19)10-11/h11-12H,2-10H2,1H3
InChIKeyAKOLSJUKYLWEKA-UHFFFAOYSA-N
XLogP0.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate
CID 61010521
2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79029120
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
CID 78915883
5-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 54916732
methyl 2-[1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]acetate
CID 106828161
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 56816745
methyl 2-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-2-oxoacetate
CID 20713862
methyl 2-[1-(dimethylcarbamoyl)piperidin-2-yl]acetate
CID 79154755
methyl 2-[1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidin-2-yl]acetate
CID 62026194
methyl 2-[1-(ethylcarbamoyl)piperidin-2-yl]acetate
CID 61010980
methyl 2-[1-(5-aminohexanoyl)piperidin-2-yl]acetate
CID 82852684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate (CID 61009428) is methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate?
The InChIKey is AKOLSJUKYLWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-20-14(17)9-12-4-2-3-6-15(12)13(16)8-11-5-7-21(18,19)10-11/h11-12H,2-10H2,1H3.
What are the key properties of methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate?
methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate has a molecular weight of 317.41 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate is sourced from PubChem (CID 61009428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).