2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid

C10H17F2NO4S — CID 83197576

IUPAC2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C10H17F2NO4S/c1-10(2,8(14)15)7-4-3-5-13(6-7)18(16,17)9(11)12/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyVHKKSQXZUPHXDV-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.36
Rot. Bonds4

About 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83197576) has the molecular formula C10H17F2NO4S and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83197576
Molecular FormulaC10H17F2NO4S
Molecular Weight285.31 g/mol
Exact Mass285.08
IUPAC Name2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C10H17F2NO4S/c1-10(2,8(14)15)7-4-3-5-13(6-7)18(16,17)9(11)12/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyVHKKSQXZUPHXDV-UHFFFAOYSA-N
XLogP1.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 151948540
(1S)-2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 156133203
(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
1-(Difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
CID 55176418
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
3-[1-(Trifluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62216133
3-[1-(Difluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62217676
2-[1-(Trifluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62689060
2-[1-(Difluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62690255
4-Methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 63123722
1-(Difluoromethylsulfonyl)-4-methylpiperidine-4-carboxylic acid
CID 63124025
4-Ethyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 63125511

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83197576) is 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is VHKKSQXZUPHXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4S/c1-10(2,8(14)15)7-4-3-5-13(6-7)18(16,17)9(11)12/h7,9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 285.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83197576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).