(3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C7H12FNO5S — CID 166793273

IUPAC(3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1CN(C(=O)O)C[C@H]1CF
InChIInChI=1S/C7H12FNO5S/c1-15(12,13)14-6-4-9(7(10)11)3-5(6)2-8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m1/s1
InChIKeyLPTCXPFFRSTSFI-PHDIDXHHSA-N
MW241.24 g/mol
LogP-0.09
Rot. Bonds3

About (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

(3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 166793273) has the molecular formula C7H12FNO5S and a molecular weight of 241.24 g/mol. Its IUPAC name is (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID166793273
Molecular FormulaC7H12FNO5S
Molecular Weight241.24 g/mol
Exact Mass241.04
IUPAC Name(3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1CN(C(=O)O)C[C@H]1CF
InChIInChI=1S/C7H12FNO5S/c1-15(12,13)14-6-4-9(7(10)11)3-5(6)2-8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m1/s1
InChIKeyLPTCXPFFRSTSFI-PHDIDXHHSA-N
XLogP-0.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 166793273) is (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CS(=O)(=O)O[C@@H]1CN(C(=O)O)C[C@H]1CF.
What is the InChIKey of (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is LPTCXPFFRSTSFI-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H12FNO5S/c1-15(12,13)14-6-4-9(7(10)11)3-5(6)2-8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m1/s1.
What are the key properties of (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
(3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166793273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).