(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid

C8H14FNO5S — CID 87569705

IUPAC(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC(CF)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-7(4-9)6-2-3-10(5-6)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7?/m0/s1
InChIKeyTWWLLSDXUHLGDD-PKPIPKONSA-N
MW255.27 g/mol
LogP0.30
Rot. Bonds4

About (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid

(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87569705) has the molecular formula C8H14FNO5S and a molecular weight of 255.27 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID87569705
Molecular FormulaC8H14FNO5S
Molecular Weight255.27 g/mol
Exact Mass255.06
IUPAC Name(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC(CF)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-7(4-9)6-2-3-10(5-6)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7?/m0/s1
InChIKeyTWWLLSDXUHLGDD-PKPIPKONSA-N
XLogP0.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Related Compounds

3-Fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 21979132
CID 59589264
CID 59589264
tert-butyl (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate
CID 86647938
(3S)-3-(2-fluoro-2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87166255
(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 90107357
Tert-butyl 3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate
CID 91257513
3-Fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 121414988
(3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 135362550
(3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 138697534
(3S,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 138697536
(3R,4S)-3-(fluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 166793273
Tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate
CID 178035009

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (CID 87569705) is (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is CS(=O)(=O)OC(CF)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is TWWLLSDXUHLGDD-PKPIPKONSA-N. The full InChI is InChI=1S/C8H14FNO5S/c1-16(13,14)15-7(4-9)6-2-3-10(5-6)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7?/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87569705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).