methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate

C15H21NO4S — CID 62004574

IUPACmethyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H21NO4S/c1-20-15(17)11-12-7-5-6-10-16(12)13-8-3-4-9-14(13)21(2,18)19/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyYARWGFVGVFITIQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.01
Rot. Bonds4

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

methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate (PubChem CID 62004574) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate
PubChem CID62004574
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H21NO4S/c1-20-15(17)11-12-7-5-6-10-16(12)13-8-3-4-9-14(13)21(2,18)19/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyYARWGFVGVFITIQ-UHFFFAOYSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate (CID 62004574) is methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1c1ccccc1S(C)(=O)=O.
What is the InChIKey of methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate?
The InChIKey is YARWGFVGVFITIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-20-15(17)11-12-7-5-6-10-16(12)13-8-3-4-9-14(13)21(2,18)19/h3-4,8-9,12H,5-7,10-11H2,1-2H3.
What are the key properties of methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate?
methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate has a molecular weight of 311.40 g/mol, XLogP of 2.01, 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-methylsulfonylphenyl)piperidin-2-yl]acetate is sourced from PubChem (CID 62004574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).