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

C8H14FNO5S — CID 135362550

IUPAC(3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-5-6-2-3-10(8(11)12)4-7(6)9/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyIAJWXTQXHCRWFY-BQBZGAKWSA-N
MW255.27 g/mol
LogP0.30
Rot. Bonds3

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

(3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 135362550) has the molecular formula C8H14FNO5S and a molecular weight of 255.27 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
PubChem CID135362550
Molecular FormulaC8H14FNO5S
Molecular Weight255.27 g/mol
Exact Mass255.06
IUPAC Name(3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-5-6-2-3-10(8(11)12)4-7(6)9/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyIAJWXTQXHCRWFY-BQBZGAKWSA-N
XLogP0.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (CID 135362550) is (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is CS(=O)(=O)OC[C@@H]1CCN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is IAJWXTQXHCRWFY-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14FNO5S/c1-16(13,14)15-5-6-2-3-10(8(11)12)4-7(6)9/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
(3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 135362550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).