(3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid

C7H12FNO5S — CID 118167852

IUPAC(3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C7H12FNO5S/c1-15(12,13)14-6-2-3-9(7(10)11)4-5(6)8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m0/s1
InChIKeyKHVSKPXACKAQDY-NTSWFWBYSA-N
MW241.24 g/mol
LogP0.05
Rot. Bonds2

About (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid

(3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 118167852) has the molecular formula C7H12FNO5S and a molecular weight of 241.24 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID118167852
Molecular FormulaC7H12FNO5S
Molecular Weight241.24 g/mol
Exact Mass241.04
IUPAC Name(3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C7H12FNO5S/c1-15(12,13)14-6-2-3-9(7(10)11)4-5(6)8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m0/s1
InChIKeyKHVSKPXACKAQDY-NTSWFWBYSA-N
XLogP0.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 45489898
Tert-butyl cis-3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324470
(trans)-Tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324471
(3S,4S)-tert-Butyl 3-fluoro-4-((methylsulfonyl)oxy)piperidine-1-carboxylate
CID 52324472
Cis-tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324473
Butyl 3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87317572
(3S,4S)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid
CID 87355279
(3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid
CID 87355281
(3S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
CID 87471414
3-Fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
CID 87649888
(3S,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid
CID 89051215
3-Fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid
CID 89051216

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid (CID 118167852) is (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid is CS(=O)(=O)O[C@@H]1CCN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is KHVSKPXACKAQDY-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12FNO5S/c1-15(12,13)14-6-2-3-9(7(10)11)4-5(6)8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
(3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 118167852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).