4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid

C10H16F3NO6S — CID 89420550

IUPAC4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC(COC1CCN(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C10H16F3NO6S/c1-21(17,18)20-8(10(11,12)13)6-19-7-2-4-14(5-3-7)9(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyGIAIKNIWAPWMAQ-UHFFFAOYSA-N
MW335.30 g/mol
LogP1.05
Rot. Bonds5

About 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid

4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid (PubChem CID 89420550) has the molecular formula C10H16F3NO6S and a molecular weight of 335.30 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid
PubChem CID89420550
Molecular FormulaC10H16F3NO6S
Molecular Weight335.30 g/mol
Exact Mass335.07
IUPAC Name4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC(COC1CCN(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C10H16F3NO6S/c1-21(17,18)20-8(10(11,12)13)6-19-7-2-4-14(5-3-7)9(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyGIAIKNIWAPWMAQ-UHFFFAOYSA-N
XLogP1.05
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid (CID 89420550) is 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid is CS(=O)(=O)OC(COC1CCN(C(=O)O)CC1)C(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid?
The InChIKey is GIAIKNIWAPWMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO6S/c1-21(17,18)20-8(10(11,12)13)6-19-7-2-4-14(5-3-7)9(15)16/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid?
4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid has a molecular weight of 335.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-2-methylsulfonyloxypropoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 89420550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).