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

C12H23NO5S — CID 87094527

IUPAC2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(OS(C)(=O)=O)C1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-8(18-19(5,16)17)9-6-7-13(11(14)15)10(9)12(2,3)4/h8-10H,6-7H2,1-5H3,(H,14,15)
InChIKeyYFDMVHNVESWXLG-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.77
Rot. Bonds3

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

2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87094527) has the molecular formula C12H23NO5S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID87094527
Molecular FormulaC12H23NO5S
Molecular Weight293.39 g/mol
Exact Mass293.13
IUPAC Name2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(OS(C)(=O)=O)C1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-8(18-19(5,16)17)9-6-7-13(11(14)15)10(9)12(2,3)4/h8-10H,6-7H2,1-5H3,(H,14,15)
InChIKeyYFDMVHNVESWXLG-UHFFFAOYSA-N
XLogP1.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-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

Related Compounds

(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87569705
(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 90107357
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
(2R,4S)-2-(2,2-dimethylpropyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098864
(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
(3S)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87292696
(3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87379330

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (CID 87094527) is 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is CC(OS(C)(=O)=O)C1CCN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YFDMVHNVESWXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-8(18-19(5,16)17)9-6-7-13(11(14)15)10(9)12(2,3)4/h8-10H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87094527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).