methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate

C12H21NO5S — CID 54899516

IUPACmethyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H21NO5S/c1-18-12(15)9-10-5-3-4-7-13(10)11(14)6-8-19(2,16)17/h10H,3-9H2,1-2H3
InChIKeyDWSIPNRGYMZSAQ-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.37
Rot. Bonds5

About methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate

methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate (PubChem CID 54899516) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate
PubChem CID54899516
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H21NO5S/c1-18-12(15)9-10-5-3-4-7-13(10)11(14)6-8-19(2,16)17/h10H,3-9H2,1-2H3
InChIKeyDWSIPNRGYMZSAQ-UHFFFAOYSA-N
XLogP0.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate (CID 54899516) is methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1C(=O)CCS(C)(=O)=O.
What is the InChIKey of methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate?
The InChIKey is DWSIPNRGYMZSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-18-12(15)9-10-5-3-4-7-13(10)11(14)6-8-19(2,16)17/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate?
methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate has a molecular weight of 291.37 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methylsulfonylpropanoyl)piperidin-2-yl]acetate is sourced from PubChem (CID 54899516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).