1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one

C15H29NO3S — CID 126818714

IUPAC1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCCC1CS(C)(=O)=O
InChIInChI=1S/C15H29NO3S/c1-3-4-5-6-7-11-15(17)16-12-9-8-10-14(16)13-20(2,18)19/h14H,3-13H2,1-2H3
InChIKeyXRQPHJKYKWXLOL-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.77
Rot. Bonds8

About 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one

1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one (PubChem CID 126818714) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one
PubChem CID126818714
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCCC1CS(C)(=O)=O
InChIInChI=1S/C15H29NO3S/c1-3-4-5-6-7-11-15(17)16-12-9-8-10-14(16)13-20(2,18)19/h14H,3-13H2,1-2H3
InChIKeyXRQPHJKYKWXLOL-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
1-[2-(methylaminomethyl)piperidin-1-yl]nonan-1-one
CID 65428283
6-amino-1-(2-ethylpiperidin-1-yl)hexan-1-one
CID 43266540
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
1-[2-(2-hydroxypropyl)piperidin-1-yl]nonan-1-one
CID 79536446
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one?
The IUPAC name of 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one (CID 126818714) is 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one?
The canonical SMILES for 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCCCC1CS(C)(=O)=O.
What is the InChIKey of 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one?
The InChIKey is XRQPHJKYKWXLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-3-4-5-6-7-11-15(17)16-12-9-8-10-14(16)13-20(2,18)19/h14H,3-13H2,1-2H3.
What are the key properties of 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one?
1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one has a molecular weight of 303.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one is sourced from PubChem (CID 126818714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).