1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid

C8H13F2NO4S — CID 176957026

IUPAC1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c1-5-2-6(7(12)13)4-11(3-5)16(14,15)8(9)10/h5-6,8H,2-4H2,1H3,(H,12,13)
InChIKeyMHXTZKLRYCWHCC-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.58
Rot. Bonds3

About 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid

1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 176957026) has the molecular formula C8H13F2NO4S and a molecular weight of 257.26 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID176957026
Molecular FormulaC8H13F2NO4S
Molecular Weight257.26 g/mol
Exact Mass257.05
IUPAC Name1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c1-5-2-6(7(12)13)4-11(3-5)16(14,15)8(9)10/h5-6,8H,2-4H2,1H3,(H,12,13)
InChIKeyMHXTZKLRYCWHCC-UHFFFAOYSA-N
XLogP0.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid (CID 176957026) is 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is MHXTZKLRYCWHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4S/c1-5-2-6(7(12)13)4-11(3-5)16(14,15)8(9)10/h5-6,8H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid?
1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 257.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 176957026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).