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

C12H22FNO5S — CID 90107357

IUPAC(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(CF)OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H22FNO5S/c1-12(2,3)10-8(5-6-14(10)11(15)16)9(7-13)19-20(4,17)18/h8-10H,5-7H2,1-4H3,(H,15,16)/t8-,9?,10?/m1/s1
InChIKeyUXQCRRDLEHFNSD-XNWIYYODSA-N
MW311.38 g/mol
LogP1.72
Rot. Bonds4

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

(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 90107357) has the molecular formula C12H22FNO5S and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID90107357
Molecular FormulaC12H22FNO5S
Molecular Weight311.38 g/mol
Exact Mass311.12
IUPAC Name(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(CF)OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H22FNO5S/c1-12(2,3)10-8(5-6-14(10)11(15)16)9(7-13)19-20(4,17)18/h8-10H,5-7H2,1-4H3,(H,15,16)/t8-,9?,10?/m1/s1
InChIKeyUXQCRRDLEHFNSD-XNWIYYODSA-N
XLogP1.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.72
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
(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 66821608
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098828
(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87569705
2-Tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87094372
(2R)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87094373
2-Tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094456
(2R)-2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094457
2-Tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094527
(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098865
(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87158198
(3R)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87292137

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (CID 90107357) is (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](C(CF)OS(C)(=O)=O)CCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is UXQCRRDLEHFNSD-XNWIYYODSA-N. The full InChI is InChI=1S/C12H22FNO5S/c1-12(2,3)10-8(5-6-14(10)11(15)16)9(7-13)19-20(4,17)18/h8-10H,5-7H2,1-4H3,(H,15,16)/t8-,9?,10?/m1/s1.
What are the key properties of (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90107357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).